October 2009 Archives by author

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Starting: Thu Oct 1 00:58:24 CEST 2009
Ending: Sat Oct 31 20:42:39 CET 2009
Messages: 880

[gmx-users] good Atom type in gromacs with the AMBER ff port ABEL Stephane 175950
[gmx-users] Making Commands Non-Interactive ABEL Stephane 175950
[gmx-users] good Atom type in gromacs with the AMBER ff Stephane Abel
[gmx-users] Trjconv trouble Mark Abraham
[gmx-users] water molecule cannot be settled Mark Abraham
[gmx-users] good Atom type in gromacs with the AMBER ff port Mark Abraham
[gmx-users] water molecule cannot be settled Mark Abraham
R: RE: R: RE: R: RE: R: RE: R: RE: R: Re: R:[gmx-users] Tabulated potential - Problem Mark Abraham
R: RE: R: RE: R: RE: R: RE: R: RE: R: Re: R:[gmx-users] Tabulated potential - Problem Mark Abraham
[gmx-users] Scaling problems in 8-cores nodes with GROMACS 4.0x Mark Abraham
[gmx-users] Making Commands Non-Interactive Mark Abraham
[gmx-users] option for finding forces between two groups Mark Abraham
[gmx-users] [Gromacs 3.3.3] tests for parallel - is this reasonable? Mark Abraham
[gmx-users] size dependence of fluctuations Mark Abraham
[gmx-users] Exclusion and 1-4 interactions with tabulated potential Mark Abraham
R: RE: R: RE: R: RE: R:[gmx-users] Tabulated potential - Problem Mark Abraham
[gmx-users] Inter- and intra-molecular rdfs Mark Abraham
[gmx-users] Dealing with non-aminoacid residues Mark Abraham
[gmx-users] Snapshot taken under certain condition Mark Abraham
[gmx-users] Problem in equilibration for membrane system Mark Abraham
[gmx-users] Add new post-processing features in Gromacs Mark Abraham
[gmx-users] Extended structure for Estrogen receptor Mark Abraham
[gmx-users] Snapshots in different files Mark Abraham
[gmx-users] trjconv to process multiple types of molecules Mark Abraham
[gmx-users] Distance restraint problem with 4.0.5 version Mark Abraham
[gmx-users] Optimizing a parallel simulation Mark Abraham
[gmx-users] Load imbalance and Y size error Mark Abraham
[gmx-users] Optimizing a parallel simulation Mark Abraham
[gmx-users] Load imbalance and Y size error Mark Abraham
[gmx-users] Load imbalance and Y size error Mark Abraham
[gmx-users] Question about "compressibility" in P-coupling and "Berendsen" in T-coupling Mark Abraham
[gmx-users] Problem: Protein move out of box Mark Abraham
[gmx-users] increasing the system size Mark Abraham
[gmx-users] Distance Restraints: Inconsistent Shifts, LINCS Warnings, Number of grid cells is zero, XTC error Mark Abraham
[gmx-users] Distance Restraints: Inconsistent Shifts, LINCS Warnings, Number of grid cells is zero, XTC error Mark Abraham
[gmx-users] creating a larger lipid membrane Mark Abraham
[gmx-users] velacc & box of water Mark Abraham
[gmx-users] trr file in VMD Mark Abraham
[gmx-users] trr file in VMD Mark Abraham
[gmx-users] Re:Re: how to calculate the non-bond interaction between solvent and solvent in pure solvent system (Justin A. Lemkul) Mark Abraham
[gmx-users] Re:Re: how to calculate the non-bond interaction between solvent and solvent in pure solvent system (XAvier Periole) Mark Abraham
[gmx-users] Re:Re: how to calculate the non-bond interaction between solvent and solvent in pure solvent system (Justin A. Lemkul) Mark Abraham
[gmx-users] force field Parameters for DPG Mark Abraham
[gmx-users] Re: gmx-users Digest, Vol 66, Issue 85 Mark Abraham
[gmx-users] Chracter buffer size too small Mark Abraham
[gmx-users] eliminating forces on certain direction Mark Abraham
[gmx-users] Advantage of NPT over NVT? Mark Abraham
[gmx-users] Inserting protein in Bilayer Mark Abraham
[gmx-users] protein domain separate Mark Abraham
[gmx-users] Opening aminoacids.dat file during grommp Mark Abraham
[gmx-users] eliminating forces on certain direction Mark Abraham
[gmx-users] What is best way to get multiple chains? Mark Abraham
[gmx-users] run g_cover in parallel Mark Abraham
[gmx-users] p0_4238: p4_error: interrupt SIGSEGV: 11 Mark Abraham
[gmx-users] run g_cover in parallel Mark Abraham
[gmx-users] interpolation for tabulated potential Mark Abraham
[gmx-users] Re: Advantage of NPT over NVT? Mark Abraham
[gmx-users] run g_cover in parallel Mark Abraham
[gmx-users] What is best way to get multiple chains? Mark Abraham
[gmx-users] Re: Advantage of NPT over NVT? Mark Abraham
[gmx-users] simulation end with Segmentation fault, error message said something about libSystem.B.dylib Mark Abraham
[gmx-users] Gromacs installation on the cluster Mark Abraham
[gmx-users] gmx-users: Running jobs using loadleveler Mark Abraham
[gmx-users] Read .xtc files via perl Mark Abraham
[gmx-users] Saving PDB with Ligand from Docking Mark Abraham
[gmx-users] a bit strange errors Mark Abraham
[gmx-users] GROMACS scaling at 64 cpus Mark Abraham
[gmx-users] profiles az a function of z Mark Abraham
[gmx-users] number of opposition ions Mark Abraham
[gmx-users] number of opposition ions Mark Abraham
[gmx-users] How to let Gromacs run 60% faster.. Mark Abraham
[gmx-users] (no subject) Mark Abraham
[gmx-users] Lennard Jones Parameters for Ammonia in ffoplsaa Mark Abraham
[gmx-users] Coarse-Grain: GROMACS bond information to VMD Mark Abraham
[gmx-users] multiple processor running of gromacs-4.0.4 Mark Abraham
[gmx-users] A fragmented trajectory Mark Abraham
[gmx-users] [Fwd: Gromacs installation] Mark Abraham
[gmx-users] Coarse-Grain: GROMACS bond information to VMD Mark Abraham
[gmx-users] how to mimick explicit hydrogen bonding Mark Abraham
[gmx-users] why are the values of the LJ interaction energy negative and the values of the Coulomb interaction energy positive between two group. Mark Abraham
[gmx-users] Fatal error: 2 particles communicated to PME node 0 are more than a cell length out of the domain decomposition cell of their charge group Mark Abraham
[gmx-users] how to calculate g_sdf and ionic conductivity Mark Abraham
[gmx-users] mdp file Mark Abraham
[gmx-users] Box vector error Mark Abraham
[gmx-users] gmx-users:Running gromacs on IBM cluster Mark Abraham
[gmx-users] Protein Solvent Dynamics - Coordinates for docking Mark Abraham
[gmx-users] mdp file Mark Abraham
[gmx-users] Protein Solvent Dynamics - Coordinates for docking Mark Abraham
[gmx-users] COM removal type angular with PBC? Mark Abraham
[gmx-users] why the force is so large in energy minimization Mark Abraham
[gmx-users] how to mimick explicit hydrogen bonding Mark Abraham
[gmx-users] Coarse-Grain: GROMACS bond information to VMD Mark Abraham
[gmx-users] g_rdf and number of atoms to include Mark Abraham
[gmx-users] RE: No default G96 Bond types error Mark Abraham
[gmx-users] Protein Solvent Dynamics - Coordinates for docking Mark Abraham
[gmx-users] Re: converting proper dihedrals into ryckaert-bellemans Mark Abraham
[gmx-users] Protein Solvent Dynamics - Coordinates for docking Mark Abraham
[gmx-users] Does GMX compute coulomb interaction between oxygen and hydrogen in SPC water model? Mark Abraham
[gmx-users] is there any bug in 4.0.5 Mark Abraham
[gmx-users] Re: Re: Does GMX compute coulomb interaction between oxygen and hydrogen in SPC water model? Mark Abraham
[gmx-users] Lennard Jones Parameters for Ammonia in ffoplsaa Mark Abraham
[gmx-users] Creating topology for a small organic molecule Mark Abraham
[gmx-users] semiisotropic pressure coupling Mark Abraham
[gmx-users] minimization problem Mark Abraham
[gmx-users] Re: Re: Re: Re: Does GMX compute coulomb interaction between oxygen and hydrogen in SPC water model? Mark Abraham
[gmx-users] Bond paths Mark Abraham
[gmx-users] .tpr problem Mark Abraham
[gmx-users] Is anyone also using lammps?s Mark Abraham
[gmx-users] What is the difference between LJ(SR) and LJ(LR)? Mark Abraham
[gmx-users] Not all bonded interactions have been properly assigned to the domain decomposition cells Mark Abraham
[gmx-users] some prolem about genbox genconf and editconf Mark Abraham
[gmx-users] some prolem about genbox genconf and editconf Mark Abraham
[gmx-users] Freezing a molecule Mark Abraham
[gmx-users] grompp segfault Mark Abraham
[gmx-users] MVAPICH2 mdrun problem for SD and MD, GROMACS 4.0.5 Mark Abraham
[gmx-users] Number of solvent molecules Mark Abraham
[gmx-users] Constraints and ligands Mark Abraham
[gmx-users] MVAPICH2 mdrun problem for SD and MD, GROMACS 4.0.5 Mark Abraham
[gmx-users] MVAPICH2 mdrun problem for SD and MD, GROMACS 4.0.5 Mark Abraham
[gmx-users] MVAPICH2 mdrun problem for SD and MD, GROMACS 4.0.5 Mark Abraham
[gmx-users] Re: good Atom type in gromacs with the AMBER ff port Alan
[gmx-users] Re: AMBER force fields in gromacs program Alan
[gmx-users] Re: AMBER force fields in gromacs program Alan
[gmx-users] Re: converting proper dihedrals into ryckaert-bellemans Alan
[gmx-users] Re: Creating topology for a small organic molecule Alan
[gmx-users] mailing list search Rossen Apostolov
[gmx-users] mailing list search Rossen Apostolov
[gmx-users] mailing list search Rossen Apostolov
[gmx-users] mailing list search Rossen Apostolov
[gmx-users] Distance restraint problem with 4.0.5 version Alexandre Suman de Araujo
[gmx-users] Distance restraint problem with 4.0.5 version Alexandre Suman de Araujo
[gmx-users] NPE simulations: where does all the energy go? Vasilii Artyukhov
[gmx-users] size dependence of fluctuations Zuzana Benkova
[gmx-users] .tpr problem Edilson Beserra
[gmx-users] Which membrane result is more reliable? Kirill Bessonov
[gmx-users] Which membrane result is more reliable? Kirill Bessonov
[gmx-users] Which membrane result is more reliable? Kirill Bessonov
[gmx-users] Re: Which membrane result is more reliable? Kirill Bessonov
[gmx-users] Problem in equilibration for membrane system Bing Bing
[gmx-users] Problem in equilibration for membrane system Bing Bing
[gmx-users] option for finding forces between two groups Pradip Biswas
[gmx-users] Extended structure for Estrogen receptor Pradip Biswas
[gmx-users] Extended structure for Estrogen receptor Pradip Biswas
[gmx-users] question about all atoms lipid molecule Pär Bjelkmar
[gmx-users] question about all atoms lipid molecule Pär Bjelkmar
[gmx-users] force field Pär Bjelkmar
[gmx-users] CMAP request Pär Bjelkmar
[gmx-users] multi-component membrane simulation Stanislaw Bobritsky
[gmx-users] Making Commands Non-Interactive Alexander Bujotzek
[gmx-users] Re: g_energy and viscosity Vitaly V. Chaban
[gmx-users] Re: Advantage of NPT over NVT? Vitaly V. Chaban
[gmx-users] Re: Advantage of NPT over NVT? Vitaly V. Chaban
[gmx-users] Re: Creating topology for a small organic molecule Vitaly V. Chaban
[gmx-users] Polarizable models Vitaly V. Chaban
[gmx-users] Re: Number of solvent molecules Vitaly V. Chaban
[gmx-users] Shear viscosity Vitaly V. Chaban
[gmx-users] Polarizable models Vitaly V. Chaban
Fwd: [gmx-users] Polarizable models Vitaly V. Chaban
[gmx-users] Problem: Protein move out of box Amit Choubey
[gmx-users] increasing the system size Amit Choubey
[gmx-users] creating a larger lipid membrane Amit Choubey
[gmx-users] creating a larger lipid membrane Amit Choubey
[gmx-users] creating a larger lipid membrane Amit Choubey
[gmx-users] creating a larger lipid membrane Amit Choubey
[gmx-users] trr file in VMD Amit Choubey
[gmx-users] question about all atoms lipid molecule structure and force field Amit Choubey
[gmx-users] question about all atoms lipid molecule structure and force field Amit Choubey
[gmx-users] question about all atoms lipid molecule Amit Choubey
[gmx-users] gromacs wall parameters Amit Choubey
[gmx-users] Setting up an infinitely hard wall Amit Choubey
[gmx-users] POPG-Martini Force Field Amit Choubey
[gmx-users] Setting up an infinitely hard wall Amit Choubey
[gmx-users] Setting up an infinitely hard wall Amit Choubey
[gmx-users] POPG-Martini Force Field Amit Choubey
[gmx-users] Setting up an infinitely hard wall Amit Choubey
[gmx-users] Pyroglutamic Acid - Topology (pdb2gmx) Christian
[gmx-users] Re: Re: Pyroglutamic Acid - Topology (pdb2gmx) Christian
[gmx-users] Solved - Pyroglutamic Acid - Topology (pdb2gmx) Christian
[gmx-users] LINCS error Yongchul Chung
[gmx-users] LINCS error Yongchul Chung
[gmx-users] LINCS error Yongchul Chung
[gmx-users] Is there something wrong with the Gromacs site? Yongchul Chung
[gmx-users] Advantage of NPT over NVT? Yongchul Chung
[gmx-users] p0_4238: p4_error: interrupt SIGSEGV: 11 Yongchul Chung
[gmx-users] p0_4238: p4_error: interrupt SIGSEGV: 11 Yongchul Chung
[gmx-users] semiisotropic pressure coupling Yongchul Chung
[gmx-users] semiisotropic pressure coupling Yongchul Chung
[gmx-users] semiisotropic pressure coupling Yongchul Chung
[gmx-users] free energy cycle and couple-intramol setting Elio Cino
[gmx-users] Water molecule starting at atom X can not be settled; can't find a solution Simone Cirri
[gmx-users] Water molecule starting at atom X can not be settled; can't find a solution Simone Cirri
[gmx-users] Snapshot taken under certain condition Arik Cohen
[gmx-users] Snapshot taken under certain condition Arik Cohen
[gmx-users] Snapshot taken under certain condition Arik Cohen
[gmx-users] Snapshots in different files Arik Cohen
[gmx-users] Snapshots in different files Arik Cohen
[gmx-users] Snapshots in different files Arik Cohen
[gmx-users] Snapshots in different files Arik Cohen
[gmx-users] Snapshots in different files Arik Cohen
[gmx-users] A fragmented trajectory Arik Cohen
[gmx-users] Extended trajectory Arik Cohen
[gmx-users] Extended trajectory Arik Cohen
[gmx-users] g_hbond and fluor Alvaro Cortes
[gmx-users] Example file for DNA David Crosby
[gmx-users] Energy Minimization of DNA David Crosby
[gmx-users] Distance Restraints: Inconsistent Shifts, LINCS Warnings, Number of grid cells is zero, XTC error João M. Damas
[gmx-users] Distance Restraints: Inconsistent Shifts, LINCS Warnings, Number of grid cells is zero, XTC error João M. Damas
[gmx-users] p0_4238: p4_error: interrupt SIGSEGV: 11 Nilesh Dhumal
[gmx-users] is there any bug in 4.0.5 Nilesh Dhumal
[gmx-users] grompp segfault Birger Dittrich
[gmx-users] g_densmap algorithm of computing of axial distribution function Djon
[gmx-users] g_current Florian Dommert
[gmx-users] some prolem about genbox genconf and editconf DreamCatcher
[gmx-users] pdb2gmx Asmaa Elsheshiny
[gmx-users] pdb2gmx Asmaa Elsheshiny
[gmx-users] error coordinates in .gro donnot match .top Asmaa Elsheshiny
[gmx-users] problems with gromacs preprocessor Asmaa Elsheshiny
[gmx-users] problems with gromacs preprocessor Asmaa Elsheshiny
[gmx-users] problems with gromacs preprocessor Asmaa Elsheshiny
[gmx-users] Dealing with non-aminoacid residues Englebienne, P.
[gmx-users] Improper dihedrals on planar rings Pablo Englebienne
[gmx-users] Chloroform (CHCl3) solvent box for G53a5 force field Pablo Englebienne
[gmx-users] Re: Chloroform (CHCl3) solvent box for G53a5 force field Pablo Englebienne
[gmx-users] Re: Chloroform (CHCl3) solvent box for G53a5 force field Pablo Englebienne
[gmx-users] Re: Chloroform (CHCl3) solvent box for G53a5 force field Pablo Englebienne
[gmx-users] Re: Chloroform (CHCl3) solvent box for G53a5 force field Pablo Englebienne
[gmx-users] Installation error (gromac4.0.5) Ansgar Esztermann
[gmx-users] planar geometry: dummy atoms or angle restraints? Rebeca García Fandiño
[gmx-users] PMF in Gromacs 4 Rebeca García Fandiño
[gmx-users] Enthapy of vaporization for aromatics Eudes Fileti
[gmx-users] Advantage of NPT over NVT? Ran Friedman
[gmx-users] g_hbond and fluor Ran Friedman
[gmx-users] % of existence of hydrogen bond Ran Friedman
[gmx-users] Is anyone also using lammps?s Ran Friedman
[gmx-users] Is anyone also using lammps?s Ran Friedman
[gmx-users] R.E.D.-III.3 tools release - q4md-forcefieldtools.org FyD
[gmx-users] S-type Hydrogen bond correlation function Ramachandran G
[gmx-users] S-type Hydrogen bond correlation function Ramachandran G
[gmx-users] S-type Hydrogen bond correlation function Ramachandran G
[gmx-users] S-type Hydrogen bond correlation function Ramachandran G
[gmx-users] Square-Well-Potential Bobby van Gaard
[gmx-users] trjconv to process multiple types of molecules Yan Gao
[gmx-users] em ok, md wrong Yuri Garmay
[gmx-users] Aligning protein in bilayer with editconf Anirban Ghosh
[gmx-users] Solvating a CG system Anirban Ghosh
[gmx-users] Problem with CGMD Anirban Ghosh
[gmx-users] Problem with CGMD Anirban Ghosh
[gmx-users] Re: 1. Normal mode analysis of pure water (simon sangma) Gerrit Groenhof
R: RE: R: Re: R:[gmx-users] Tabulated potential - Problem Berk Hess
[gmx-users] vsites, ffamber, charge groups, N-terminus, and crashes Berk Hess
[gmx-users] direction_periodic Berk Hess
[gmx-users] direction_periodic Berk Hess
[gmx-users] direction_periodic Berk Hess
R: RE: R: RE: R: RE: R: Re: R:[gmx-users] Tabulated potential - Problem Berk Hess
R: RE: R: RE: R: RE: R: RE: R: Re: R:[gmx-users] Tabulated potential - Problem Berk Hess
R: RE: R: RE: R: RE: R: RE: R: RE: R: Re: R:[gmx-users] Tabulated potential - Problem Berk Hess
[gmx-users] vsites, ffamber, charge groups, N-terminus, and crashes Berk Hess
R: RE: R: RE: R: RE: R: RE: R: RE: R: Re: R:[gmx-users] Tabulated potential - Problem Berk Hess
[gmx-users] direction_periodic Berk Hess
[gmx-users] direction_periodic Berk Hess
[gmx-users] direction_periodic Berk Hess
R: RE: R: RE: R: RE: R:[gmx-users] Tabulated potential - Problem Berk Hess
[gmx-users] vsites and lincs-order Berk Hess
[gmx-users] vsites and lincs-order Berk Hess
R: Re: R: RE: R: RE: R: RE: R:[gmx-users] Tabulated potential - Problem Berk Hess
[gmx-users] Load imbalance and Y size error Berk Hess
[gmx-users] Load imbalance and Y size error Berk Hess
R: RE: R: Re: R: RE: R: RE: R: RE: R:[gmx-users] Tabulated potential - Problem Berk Hess
R: RE: R: RE: R: Re: R: RE: R: RE: R: RE: R:[gmx-users] Tabulated potential - Problem Berk Hess
[gmx-users] user defined potential function for 1-4 interaction Berk Hess
[gmx-users] g_mindist Berk Hess
[gmx-users] weird tabulated potential problem Berk Hess
[gmx-users] a bit strange errors Berk Hess
[gmx-users] a bit strange errors Berk Hess
[gmx-users] GROMACS scaling at 64 cpus Berk Hess
[gmx-users] Erroneously documented [ settles ] directive Berk Hess
[gmx-users] Normal mode analysis of pure water Berk Hess
[gmx-users] Normal mode analysis of pure water Berk Hess
[gmx-users] Setting up an infinitely hard wall Berk Hess
[gmx-users] Setting up an infinitely hard wall Berk Hess
[gmx-users] Re: Re: Re: Re: Re: Re: Re: Re: umbrella potential Stefan Hoorman
[gmx-users] alternative means of calculating PMF Stefan Hoorman
[gmx-users] PMF and g_wham Stefan Hoorman
[gmx-users] PMF and g_wham Stefan Hoorman
[gmx-users] protein domain separation Vaclav Horacek
[gmx-users] How to let Gromacs run 60% faster.. Vaclav Horacek
[gmx-users] vsites, ffamber, charge groups, N-terminus, and crashes Jochen Hub
[gmx-users] vsites, ffamber, charge groups, N-terminus, and crashes Jochen Hub
[gmx-users] large VCM(group rest) Jochen Hub
[gmx-users] vsites and lincs-order Jochen Hub
[gmx-users] vsites and lincs-order Jochen Hub
[gmx-users] vsites and lincs-order Jochen Hub
[gmx-users] LINCS error Jochen Hub
[gmx-users] large VCM(group rest) Carla Jamous
[gmx-users] large VCM(group rest) Carla Jamous
[gmx-users] large VCM(group rest) Carla Jamous
[gmx-users] converting proper dihedrals into ryckaert-bellemans Carla Jamous
[gmx-users] Re: converting proper dihedrals into ryckaert-bellemans Carla Jamous
[gmx-users] Bond paths Carla Jamous
[gmx-users] Exclusion and 1-4 interactions with tabulated potential Johannes Kamp
[gmx-users] water molecule cannot be settled Itamar Kass
[gmx-users] Problem in equilibration for membrane system Itamar Kass
[gmx-users] run g_cover in parallel Itamar Kass
[gmx-users] run g_cover in parallel Itamar Kass
[gmx-users] simulation end with Segmentation fault, error message said something about libSystem.B.dylib Itamar Kass
[gmx-users] simulation end with Segmentation fault, error message said something about libSystem.B.dylib Itamar Kass
[gmx-users] minimization problem Itamar Kass
[gmx-users] minimization problem Itamar Kass
[gmx-users] Box vector error Prem Singh Kaushal
[gmx-users] Lennard Jones Parameters for Ammonia in ffoplsaa Darrell Koskinen
[gmx-users] Lennard Jones Parameters for Ammonia in ffoplsaa Darrell Koskinen
[gmx-users] pdb2gmx Kukol, Andreas
[gmx-users] No default G96 Bond types error Kukol, Andreas
[gmx-users] energy minimization with position restraint Kukol, Andreas
[gmx-users] RE: No default G96 Bond types error Kukol, Andreas
[gmx-users] trying to get better performance in a Rocks cluster running GROMACS 4.0.4 Carsten Kutzner
[gmx-users] mailing list search Sun Joo Lee
[gmx-users] LAM OpenMPI conflict? Jussi Lehtola
[gmx-users] LAM OpenMPI conflict? Jussi Lehtola
[gmx-users] good Atom type in gromacs with the AMBER ff port Justin A. Lemkul
[gmx-users] pdb2gmx Justin A. Lemkul
[gmx-users] large VCM(group rest) Justin A. Lemkul
[gmx-users] large VCM(group rest) Justin A. Lemkul
[gmx-users] large VCM(group rest) Justin A. Lemkul
[gmx-users] Making Commands Non-Interactive Justin A. Lemkul
[gmx-users] grompp: no such moleculetype Justin A. Lemkul
[gmx-users] error coordinates in .gro donnot match .top Justin A. Lemkul
[gmx-users] 256 DPPC bilayer Justin A. Lemkul
[gmx-users] Installation error (gromac4.0.5) Justin A. Lemkul
[gmx-users] grompp: no such moleculetype Justin A. Lemkul
[gmx-users] grompp: no such moleculetype Justin A. Lemkul
[gmx-users] grompp: no such moleculetype Justin A. Lemkul
[gmx-users] Custom Force Field Justin A. Lemkul
[gmx-users] grompp: no such moleculetype Justin A. Lemkul
[gmx-users] Custom Force Field Justin A. Lemkul
[gmx-users] step 0Segmentation fault Justin A. Lemkul
[gmx-users] step 0Segmentation fault Justin A. Lemkul
[gmx-users] problems with gromacs preprocessor Justin A. Lemkul
[gmx-users] step 0Segmentation fault Justin A. Lemkul
[gmx-users] pdb2gmx problem Justin A. Lemkul
[gmx-users] PenG/CepC OPLSAA Justin A. Lemkul
[gmx-users] Snapshot taken under certain condition Justin A. Lemkul
[gmx-users] problem when install gromacs on a node of cluster Justin A. Lemkul
[gmx-users] step 0Segmentation fault Justin A. Lemkul
[gmx-users] Problem in equilibration for membrane system Justin A. Lemkul
[gmx-users] Extended structure for Estrogen receptor Justin A. Lemkul
[gmx-users] PRODRG Justin A. Lemkul
[gmx-users] PRODRG Justin A. Lemkul
[gmx-users] Snapshots in different files Justin A. Lemkul
[gmx-users] Snapshots in different files Justin A. Lemkul
[gmx-users] trjconv to process multiple types of molecules Justin A. Lemkul
[gmx-users] PRODRG Justin A. Lemkul
[gmx-users] mailing list search Justin A. Lemkul
[gmx-users] mailing list search Justin A. Lemkul
[gmx-users] mailing list search Justin A. Lemkul
[gmx-users] mailing list search Justin A. Lemkul
[gmx-users] mailing list search Justin A. Lemkul
[gmx-users] LINCS error Justin A. Lemkul
[gmx-users] Re: Re: Re: Re: Re: Re: Re: Re: umbrella potential Justin A. Lemkul
[gmx-users] LINCS error Justin A. Lemkul
[gmx-users] rmsf Justin A. Lemkul
[gmx-users] Free Energy Justin A. Lemkul
[gmx-users] Tips and tricks to make your own coarse-grained model? Justin A. Lemkul
[gmx-users] Tips and tricks to make your own coarse-grained model? Justin A. Lemkul
[gmx-users] LINCS error Justin A. Lemkul
[gmx-users] LINCS error Justin A. Lemkul
[gmx-users] LINCS error Justin A. Lemkul
[gmx-users] creating a larger lipid membrane Justin A. Lemkul
[gmx-users] creating a larger lipid membrane Justin A. Lemkul
[gmx-users] how to calculate the non-bond interaction between solvent and solvent in pure solvent system Justin A. Lemkul
[gmx-users] velacc & box of water Justin A. Lemkul
[gmx-users] domain decomposition error Justin A. Lemkul
[gmx-users] domain decomposition error Justin A. Lemkul
[gmx-users] pH studies Justin A. Lemkul
[gmx-users] velacc & box of water Justin A. Lemkul
[gmx-users] velacc & box of water Justin A. Lemkul
[gmx-users] velacc & box of water Justin A. Lemkul
[gmx-users] velacc & box of water Justin A. Lemkul
[gmx-users] velacc & box of water Justin A. Lemkul
[gmx-users] Updated topology generation tool available Justin A. Lemkul
[gmx-users] Inserting protein in Bilayer Justin A. Lemkul
[gmx-users] Inserting protein in Bilayer Justin A. Lemkul
[gmx-users] Inserting protein in Bilayer Justin A. Lemkul
[gmx-users] trr file in VMD Justin A. Lemkul
[gmx-users] Re:Re: how to calculate the non-bond interaction between solvent and solvent in pure solvent system (Justin A. Lemkul) Justin A. Lemkul
[gmx-users] trr file in VMD Justin A. Lemkul
[gmx-users] Re:Re: how to calculate the non-bond interaction between solvent and solvent in pure solvent system (XAvier Periole) Justin A. Lemkul
[gmx-users] Re:Re: how to calculate the non-bond interaction between solvent and solvent in pure solvent system (Justin A. Lemkul) Justin A. Lemkul
[gmx-users] the effect of "nexcl" on the result of g_rdf Justin A. Lemkul
[gmx-users] multi-component membrane simulation Justin A. Lemkul
[gmx-users] Inserting protein in Bilayer Justin A. Lemkul
[gmx-users] grompp output on terminal Justin A. Lemkul
[gmx-users] Advantage of NPT over NVT? Justin A. Lemkul
[gmx-users] What is best way to get multiple chains? Justin A. Lemkul
[gmx-users] RMSF reference state? Justin A. Lemkul
[gmx-users] major issue with gmx-4.0.3? Justin A. Lemkul
[gmx-users] p0_4238: p4_error: interrupt SIGSEGV: 11 Justin A. Lemkul
[gmx-users] Re: Reg: GROMACS Queries Justin A. Lemkul
[gmx-users] p0_4238: p4_error: interrupt SIGSEGV: 11 Justin A. Lemkul
[gmx-users] What is best way to get multiple chains? Justin A. Lemkul
[gmx-users] What is best way to get multiple chains? Justin A. Lemkul
[gmx-users] grompp: no such moleculetype Justin A. Lemkul
[gmx-users] grompp: no such moleculetype Justin A. Lemkul
[gmx-users] RMSF reference state? Justin A. Lemkul
[gmx-users] question about all atoms lipid molecule structure and force field Justin A. Lemkul
[gmx-users] Pyroglutamic Acid - Topology (pdb2gmx) Justin A. Lemkul
[gmx-users] MD simulation in glycerol solvent Justin A. Lemkul
[gmx-users] Re: Re: Pyroglutamic Acid - Topology (pdb2gmx) Justin A. Lemkul
[gmx-users] Re: Re: Pyroglutamic Acid - Topology (pdb2gmx) Justin A. Lemkul
[gmx-users] Improper dihedrals on planar rings Justin A. Lemkul
[gmx-users] g_hbond and hydrogen bonds involving sulfur Justin A. Lemkul
[gmx-users] Saving PDB with Ligand from Docking Justin A. Lemkul
[gmx-users] Water molecule starting at atom X can not be settled; can't find a solution Justin A. Lemkul
[gmx-users] Water molecule starting at atom X can not be settled; can't find a solution Justin A. Lemkul
[gmx-users] Lipid-protein tuturial by Lemkul Justin A. Lemkul
[gmx-users] Error during NVT equillibration with nvt.log file Justin A. Lemkul
[gmx-users] Error during NVT equillibration with nvt.log file Justin A. Lemkul
[gmx-users] profiles az a function of z Justin A. Lemkul
[gmx-users] Example file for DNA Justin A. Lemkul
[gmx-users] Is the time scale of the protein domain motion within nano-second? Justin A. Lemkul
[gmx-users] protein domain separation Justin A. Lemkul
[gmx-users] force field Justin A. Lemkul
[gmx-users] Protein Orientation Justin A. Lemkul
[gmx-users] Protein Orientation Justin A. Lemkul
[gmx-users] time steps and segmentation fault Justin A. Lemkul
[gmx-users] Ligand during GPRC-membrane simulation Justin A. Lemkul
[gmx-users] RE: gmx-users Digest, Vol 66, Issue 124 Justin A. Lemkul
[gmx-users] top file in coarse-grained Justin A. Lemkul
[gmx-users] top file in coarse-grained Justin A. Lemkul
[gmx-users] Normal mode analysis of pure water Justin A. Lemkul
[gmx-users] Normal mode analysis of pure water Justin A. Lemkul
[gmx-users] Error during NVT equillibration with nvt.log file Justin A. Lemkul
[gmx-users] Normal mode analysis of pure water Justin A. Lemkul
[gmx-users] AMBER force fields in gromacs program Justin A. Lemkul
[gmx-users] Error during NVT equillibration with nvt.log file Justin A. Lemkul
[gmx-users] Coarse-Grain: GROMACS bond information to VMD Justin A. Lemkul
[gmx-users] Error during NVT equillibration with nvt.log file Justin A. Lemkul
[gmx-users] Chloroform (CHCl3) solvent box for G53a5 force field Justin A. Lemkul
[gmx-users] Long Simulation Time Justin A. Lemkul
[gmx-users] non-standard atom names Justin A. Lemkul
[gmx-users] Re: Chloroform (CHCl3) solvent box for G53a5 force field Justin A. Lemkul
[gmx-users] Coarse-Grain: GROMACS bond information to VMD Justin A. Lemkul
[gmx-users] Protein Solvent Dynamics - Coordinates for docking Justin A. Lemkul
[gmx-users] energy minimization with position restraint Justin A. Lemkul
[gmx-users] pdb file Justin A. Lemkul
[gmx-users] Protein Solvent Dynamics - Coordinates for docking Justin A. Lemkul
[gmx-users] Protein Solvent Dynamics - Coordinates for docking Justin A. Lemkul
[gmx-users] Re: Chloroform (CHCl3) solvent box for G53a5 force field Justin A. Lemkul
[gmx-users] Extended trajectory Justin A. Lemkul
[gmx-users] how to stop duplicate atoms from being deleted Justin A. Lemkul
[gmx-users] Re: Chloroform (CHCl3) solvent box for G53a5 force field Justin A. Lemkul
[gmx-users] how to stop duplicate atoms from being deleted Justin A. Lemkul
[gmx-users] scripts to generate topology CG Justin A. Lemkul
[gmx-users] how to calculate the vaporation enthalpy of pure small organic compound Justin A. Lemkul
[gmx-users] scripts to generate topology CG Justin A. Lemkul
Fwd: [gmx-users] scripts to generate topology CG Justin A. Lemkul
[gmx-users] How can measure the end-yo end distance of a peptide from the .xtc file Justin A. Lemkul
[gmx-users] how to stop duplicate atoms from being deleted Justin A. Lemkul
[gmx-users] how to stop duplicate atoms from being deleted Justin A. Lemkul
[gmx-users] Which membrane result is more reliable? Justin A. Lemkul
[gmx-users] positional restraint Justin A. Lemkul
[gmx-users] is there any bug in 4.0.5 Justin A. Lemkul
Fwd: [gmx-users] scripts to generate topology CG Justin A. Lemkul
[gmx-users] Which membrane result is more reliable? Justin A. Lemkul
[gmx-users] Lennard Jones Parameters for Ammonia in ffoplsaa Justin A. Lemkul
[gmx-users] Creating topology for a small organic molecule Justin A. Lemkul
[gmx-users] semiisotropic pressure coupling Justin A. Lemkul
[gmx-users] Re: minimization problem Justin A. Lemkul
[gmx-users] semiisotropic pressure coupling Justin A. Lemkul
[gmx-users] Error during NVT equillibration with nvt.log file Justin A. Lemkul
[gmx-users] how to stop duplicate atoms from being deleted Justin A. Lemkul
[gmx-users] Which membrane result is more reliable? Justin A. Lemkul
[gmx-users] Parameters for neutral phosho-amino acids Justin A. Lemkul
[gmx-users] Energy Minimization of DNA Justin A. Lemkul
[gmx-users] Aligning protein in bilayer with editconf Justin A. Lemkul
[gmx-users] Re: Chloroform (CHCl3) solvent box for G53a5 force field Justin A. Lemkul
[gmx-users] .tpr problem Justin A. Lemkul
[gmx-users] warning in editconf Justin A. Lemkul
[gmx-users] Gromos Parameters for Heme bound Oxygen Justin A. Lemkul
[gmx-users] gmx-users: Error while running Gromacs Justin A. Lemkul
[gmx-users] creat of pdb file Justin A. Lemkul
[gmx-users] Inflategro for Coarse Grained Justin A. Lemkul
[gmx-users] em ok, md wrong Justin A. Lemkul
[gmx-users] RE: Re: Gromos Parameters for Heme bound Oxygen Justin A. Lemkul
[gmx-users] Adsorption energy of a single molecule Justin A. Lemkul
[gmx-users] PMF in Gromacs 4 Justin A. Lemkul
[gmx-users] PMF in Gromacs 4 Justin A. Lemkul
[gmx-users] Re: Inflategro for Coarse Grained Justin A. Lemkul
[gmx-users] Re: Inflategro for Coarse Grained Justin A. Lemkul
[gmx-users] Re: Inflategro for Coarse Grained Justin A. Lemkul
[gmx-users] Re: Inflategro for Coarse Grained Justin A. Lemkul
[gmx-users] Re: Inflategro for Coarse Grained Justin A. Lemkul
[gmx-users] Different temperatures for different groups, even with Nose-Hoover Justin A. Lemkul
[gmx-users] Re: Inflategro for Coarse Grained Justin A. Lemkul
[gmx-users] bonds that rotated more than 30 degrees: Justin A. Lemkul
[gmx-users] Re: Inflategro for Coarse Grained Justin A. Lemkul
[gmx-users] Solvating a CG system Justin A. Lemkul
[gmx-users] How to calculate the lifetime of one hydrogen bond Justin A. Lemkul
[gmx-users] Problem with CGMD Justin A. Lemkul
[gmx-users] Problem with CGMD Justin A. Lemkul
[gmx-users] Polarizable models Justin A. Lemkul
[gmx-users] Different temperatures for different groups, even with Nose-Hoover Michael Lerner
[gmx-users] Different temperatures for different groups, even with Nose-Hoover Michael Lerner
[gmx-users] Different temperatures for different groups, even with Nose-Hoover Michael Lerner
[gmx-users] How to calculate the lifetime of one hydrogen bond Dechang Li
[gmx-users] Is the time scale of the protein domain motion within nano-second? Chih-Ying Lin
[gmx-users] Long Simulation Time Chih-Ying Lin
[gmx-users] g_hbond and hydrogen bonds involving sulfur Diana Lousa
[gmx-users] g_hbond and hydrogen bonds involving sulfur Diana Lousa
[gmx-users] user defined potential function for 1-4 interaction LuLanyuan
[gmx-users] interpolation for tabulated potential LuLanyuan
[gmx-users] interpolation for tabulated potential LuLanyuan
[gmx-users] weird tabulated potential problem LuLanyuan
[gmx-users] question about all atoms lipid molecule structure and force field LuLanyuan
[gmx-users] Scaling problems in 8-cores nodes with GROMACS 4.0x Daniel Adriano Silva M
[gmx-users] MVAPICH2 mdrun problem for SD and MD, GROMACS 4.0.5 Daniel Adriano Silva M
[gmx-users] MVAPICH2 mdrun problem for SD and MD, GROMACS 4.0.5 Daniel Adriano Silva M
[gmx-users] MVAPICH2 mdrun problem for SD and MD, GROMACS 4.0.5 Daniel Adriano Silva M
[gmx-users] MVAPICH2 mdrun problem for SD and MD, GROMACS 4.0.5 Daniel Adriano Silva M
[gmx-users] pH studies Miguel Machuqueiro
[gmx-users] Z-position calculation Moutusi Manna
[gmx-users] % of existence of hydrogen bond Moutusi Manna
[gmx-users] Erroneously documented [ settles ] directive Erik Marklund
[gmx-users] Diffusion coefficient depenting on time interval Erik Marklund
[gmx-users] RE: Re: Gromos Parameters for Heme bound Oxygen Erik Marklund
[gmx-users] % of existence of hydrogen bond Erik Marklund
[gmx-users] problem in loading xtc in VMD Omer Markovitch
[gmx-users] option for finding forces between two groups Omer Markovitch
[gmx-users] Making Commands Non-Interactive Omer Markovitch
[gmx-users] reduced units Omer Markovitch
[gmx-users] Coarse-Grain: GROMACS bond information to VMD Omer Markovitch
[gmx-users] g_rdf and number of atoms to include Omer Markovitch
[gmx-users] g_rdf and number of atoms to include Omer Markovitch
[gmx-users] Parameters for neutral phosho-amino acids Michael McGovern
[gmx-users] non-standard atom names Stefano Meliga
[gmx-users] Installation error (gromac4.0.5) Nkwe Monama
[gmx-users] gmx-users: Running jobs using loadleveler Nkwe Monama
[gmx-users] gmx-users:Running gromacs on IBM cluster Nkwe Monama
[gmx-users] gmx-users: Error while running Gromacs Nkwe Monama
[gmx-users] Dealing with non-aminoacid residues Andrea Muntean
[gmx-users] Saving PDB with Ligand from Docking Nancy
[gmx-users] Constraints and ligands P.R.Anand Narayanan
[gmx-users] Number of solvent molecules P.R.Anand Narayanan
[gmx-users] Opening aminoacids.dat file during grommp Lum Nforbi
[gmx-users] grompp output on terminal Lum Nforbi
[gmx-users] g_current Andrew Paluch
[gmx-users] Check out my photos on Facebook Mohit Kumar Panwar
[gmx-users] gromacs 4.0.4 on BG/P performance Peicho Pektov
[gmx-users] Z-position calculation XAvier Periole
[gmx-users] how to calculate the non-bond interaction between solvent and solvent in pure solvent system XAvier Periole
[gmx-users] major issue with gmx-4.0.3? XAvier Periole
[gmx-users] major issue with gmx-4.0.3? XAvier Periole
[gmx-users] time steps and segmentation fault XAvier Periole
[gmx-users] time steps and segmentation fault XAvier Periole
[gmx-users] POPG-Martini Force Field XAvier Periole
[gmx-users] POPG-Martini Force Field XAvier Periole
[gmx-users] CG Mapping section for g_fg2cg XAvier Periole
[gmx-users] Different temperatures for different groups, even with Nose-Hoover XAvier Periole
[gmx-users] Different temperatures for different groups, even with Nose-Hoover XAvier Periole
[gmx-users] Problem with CGMD XAvier Periole
[gmx-users] solvating a protein-bilayer CG assembly Francesco Pietra
[gmx-users] grompp: no such moleculetype Francesco Pietra
[gmx-users] grompp: no such moleculetype Francesco Pietra
[gmx-users] grompp: no such moleculetype Francesco Pietra
[gmx-users] grompp: no such moleculetype Francesco Pietra
[gmx-users] grompp: no such moleculetype Francesco Pietra
[gmx-users] grompp: no such moleculetype Francesco Pietra
[gmx-users] grompp: no such moleculetype Francesco Pietra
[gmx-users] LAM OpenMPI conflict? Francesco Pietra
[gmx-users] LAM OpenMPI conflict? Francesco Pietra
[gmx-users] LAM OpenMPI conflict? Francesco Pietra
[gmx-users] top file in coarse-grained Francesco Pietra
[gmx-users] top file in coarse-grained Francesco Pietra
[gmx-users] scripts to generate topology CG Francesco Pietra
[gmx-users] scripts to generate topology CG Francesco Pietra
[gmx-users] scripts to generate topology CG Francesco Pietra
Fwd: [gmx-users] scripts to generate topology CG Francesco Pietra
Fwd: [gmx-users] scripts to generate topology CG Francesco Pietra
[gmx-users] Z-position calculation TJ Piggot
[gmx-users] trjconv to process multiple types of molecules TJ Piggot
[gmx-users] Different temperatures for different groups, even with Nose-Hoover TJ Piggot
[gmx-users] problem in loading xtc in VMD Paymon Pirzadeh
[gmx-users] trr file in VMD Paymon Pirzadeh
[gmx-users] trr file in VMD Paymon Pirzadeh
[gmx-users] trr file in VMD Paymon Pirzadeh
[gmx-users] profiles az a function of z Paymon Pirzadeh
[gmx-users] profiles az a function of z Paymon Pirzadeh
[gmx-users] minimization problem Paymon Pirzadeh
[gmx-users] minimization problem Paymon Pirzadeh
[gmx-users] Coarse-Grain: GROMACS bond information to VMD Baofu Qiao
[gmx-users] user defined potential function for 1-4 interaction M Hafizur Rahman
[gmx-users] user defined potential function for 1-4 interaction M Hafizur Rahman
[gmx-users] user defined potential function for 1-4 interaction M Hafizur Rahman
[gmx-users] SD simulation of Ethane and Methane M Hafizur Rahman
[gmx-users] user defined potential function for 1-4 interaction M Hafizur Rahman
[gmx-users] Creating topology for a small organic molecule Gunnar Widtfeldt Reginsson
[gmx-users] Problems with FENE potential Marisa Roman
[gmx-users] CMAP request Sudip Roy
[gmx-users] CMAP request Sudip Roy
[gmx-users] Re: CMAP request Sudip Roy
[gmx-users] Coarse-Grain: GROMACS bond information to VMD Nicolas SAPAY
[gmx-users] Coarse-Grain: GROMACS bond information to VMD Nicolas SAPAY
[gmx-users] Freezing Algorithm Reza Salari
[gmx-users] Coarse-Grain: GROMACS bond information to VMD Nicolas Sapay
[gmx-users] Coarse-Grain: GROMACS bond information to VMD Nicolas Sapay
[gmx-users] [Gromacs 3.3.3] tests for parallel - is this reasonable? Thomas Schlesier
[gmx-users] Coarse-Grain: GROMACS bond information to VMD Thomas Schmidt
[gmx-users] Coarse-Grain: GROMACS bond information to VMD Thomas Schmidt
[gmx-users] Coarse-Grain: GROMACS bond information to VMD Thomas Schmidt
[gmx-users] CG Mapping section for g_fg2cg Thomas Schmidt
[gmx-users] CG Mapping section for g_fg2cg Thomas Schmidt
[gmx-users] Targeted Molecular Dynamics Simulation Christian Seifert
[gmx-users] g_mindist Christian Seifert
[gmx-users] Freezing a molecule Christian Seifert
[gmx-users] g_dipole for spce Jamie Seyed
[gmx-users] velacc & box of water Jamie Seyed
[gmx-users] velacc & box of water Jamie Seyed
[gmx-users] velacc & box of water Jamie Seyed
[gmx-users] velacc & box of water Jamie Seyed
[gmx-users] velacc & box of water Jamie Seyed
[gmx-users] velacc & box of water Jamie Seyed
[gmx-users] converting itp/pdb file to FIELD file Jamie Seyed
[gmx-users] em ok, md wrong Liliya Shamova
[gmx-users] Is there something wrong with the Gromacs site? Michael Shirts
[gmx-users] Check out my photos on Facebook Jack Shultz
[gmx-users] PRODRG Smith, Chanel Chonda
[gmx-users] PRODRG Smith, Chanel Chonda
[gmx-users] g_rdf and number of atoms to include Enemark Soeren
[gmx-users] g_rdf and number of atoms to include Enemark Soeren
[gmx-users] g_rdf and number of atoms to include Enemark Soeren
[gmx-users] g_rdf and number of atoms to include Enemark Soeren
[gmx-users] MD fatal error :wrong string length 0 for string buf Yanmei Song
[gmx-users] MD fatal error :wrong string length 0 for string buf Yanmei Song
[gmx-users] bonds that rotated more than 30 degrees: Yanmei Song
[gmx-users] S-type Hydrogen bond correlation function David van der Spoel
[gmx-users] S-type Hydrogen bond correlation function David van der Spoel
[gmx-users] S-type Hydrogen bond correlation function David van der Spoel
[gmx-users] S-type Hydrogen bond correlation function David van der Spoel
[gmx-users] Enthapy of vaporization for aromatics David van der Spoel
[gmx-users] Why does x2top need to clean dihedrals? David van der Spoel
[gmx-users] the effect of "nexcl" on the result of g_rdf David van der Spoel
[gmx-users] g_hbond and fluor David van der Spoel
[gmx-users] protein domain separate David van der Spoel
[gmx-users] Gromacs version 4.0.5 - ffscan missing David van der Spoel
[gmx-users] Diffusion coefficient depenting on time interval David van der Spoel
[gmx-users] how to calculate the vaporation enthalpy of pure small organic compound David van der Spoel
[gmx-users] Re: Re: how to calculate the vaporation enthalpy of pure small organic compound (David van der Spoel) David van der Spoel
[gmx-users] Polarizable models David van der Spoel
[gmx-users] Is anyone also using lammps?s David van der Spoel
[gmx-users] MD fatal error :wrong string length 0 for string buf David van der Spoel
[gmx-users] MD fatal error :wrong string length 0 for string buf David van der Spoel
Fwd: [gmx-users] Polarizable models David van der Spoel
[gmx-users] Add new post-processing features in Gromacs Tandia, Adama
[gmx-users] Ligand during GPRC-membrane simulation Thielges, Sabine
[gmx-users] RE: gmx-users Digest, Vol 66, Issue 124 Thielges, Sabine
[gmx-users] Large fullerene ball simulations Jianhui Tian
[gmx-users] multiple processor running of gromacs-4.0.4 Jianhui Tian
[gmx-users] multiple processor running of gromacs-4.0.4 Jianhui Tian
[gmx-users] Gromacs version 4.0.5 - ffscan missing Helen H. Y. Tsui
[gmx-users] LJ scaling and EnerPress correction Antonia V.
[gmx-users] how to calculate the non-bond interaction between solvent and solvent in pure solvent system Jinyao Wang
[gmx-users] Re:Re: how to calculate the non-bond interaction between solvent and solvent in pure solvent system (Justin A. Lemkul) Jinyao Wang
[gmx-users] Re:Re: how to calculate the non-bond interaction between solvent and solvent in pure solvent system (XAvier Periole) Jinyao Wang
[gmx-users] Re:Re: how to calculate the non-bond interaction between solvent and solvent in pure solvent system (Justin A. Lemkul) Jinyao Wang
[gmx-users] why are the values of the LJ interaction energy negative and the values of the Coulomb interaction energy positive between two group. Jinyao Wang
[gmx-users] how to calculate the vaporation enthalpy of pure small organic compound Jinyao Wang
[gmx-users] Re: Re: how to calculate the vaporation enthalpy of pure small organic compound (Justin A. Lemkul) Jinyao Wang
[gmx-users] Re: Re: how to calculate the vaporation enthalpy of pure small organic compound (David van der Spoel) Jinyao Wang
[gmx-users] problems with gromacs preprocessor Dallas B. Warren
[gmx-users] Snapshots in different files Dallas B. Warren
[gmx-users] Load imbalance and Y size error Dallas B. Warren
[gmx-users] increasing the system size Dallas B. Warren
[gmx-users] Pressure problem: pressure is too large during MDsimulation Dallas B. Warren
[gmx-users] g_rdf and number of atoms to include Dallas B. Warren
[gmx-users] some prolem about genbox genconf and editconf Dallas B. Warren
[gmx-users] Making Commands Non-Interactive Tsjerk Wassenaar
[gmx-users] Making Commands Non-Interactive Tsjerk Wassenaar
[gmx-users] pdb2gmx problem Tsjerk Wassenaar
[gmx-users] Question about genion, error happens Tsjerk Wassenaar
[gmx-users] Advantage of NPT over NVT? Tsjerk Wassenaar
[gmx-users] forcefield Tsjerk Wassenaar
[gmx-users] run g_cover in parallel Tsjerk Wassenaar
[gmx-users] RMSF reference state? Tsjerk Wassenaar
[gmx-users] RMSF reference state? Tsjerk Wassenaar
[gmx-users] Re: Re: Pyroglutamic Acid - Topology (pdb2gmx) Tsjerk Wassenaar
[gmx-users] g_hbond and hydrogen bonds involving sulfur Tsjerk Wassenaar
[gmx-users] Water molecule starting at atom X can not be settled; can't find a solution Tsjerk Wassenaar
[gmx-users] Example file for DNA Tsjerk Wassenaar
[gmx-users] protein domain separate Tsjerk Wassenaar
[gmx-users] Long Simulation Time Tsjerk Wassenaar
[gmx-users] Box vector error Tsjerk Wassenaar
[gmx-users] Re: how to calculate g_sdf and ionic conductivity Tsjerk Wassenaar
[gmx-users] nans in g_anaeig Tsjerk Wassenaar
[gmx-users] NAN in g_anaeig -proj Tsjerk Wassenaar
[gmx-users] Re: NAN in g_anaeig -proj Tsjerk Wassenaar
[gmx-users] problem when install gromacs on a node of cluster Santan William
[gmx-users] how to stop duplicate atoms from being deleted Jennifer Williams
[gmx-users] how to stop duplicate atoms from being deleted Jennifer Williams
[gmx-users] how to stop duplicate atoms from being deleted Jennifer Williams
[gmx-users] how to stop duplicate atoms from being deleted Jennifer Williams
[gmx-users] Not all bonded interactions have been properly assigned to the domain decomposition cells Jennifer Williams
[gmx-users] Freezing a molecule Jennifer Williams
[gmx-users] Z-position calculation Sarah Witzke
[gmx-users] Question about "compressibility" in P-coupling and "Berendsen" in T-coupling Pan Wu
[gmx-users] Problem: Protein move out of box Pan Wu
[gmx-users] Question about genion, error happens Pan Wu
[gmx-users] Pressure problem: pressure is too large during MD simulation Pan Wu
[gmx-users] Re: gmx-users Digest, Vol 66, Issue 85 Pan Wu
[gmx-users] Advantage of NPT over NVT? Pan Wu
[gmx-users] RMSF reference state? Pan Wu
[gmx-users] RMSF reference state? Pan Wu
[gmx-users] How can measure the end-yo end distance of a peptide from the .xtc file haifeng YUAN
[gmx-users] Custom Force Field Honman Yau
[gmx-users] Custom Force Field Honman Yau
[gmx-users] Is anyone also using lammps?s Peng Yi
[gmx-users] What is the difference between LJ(SR) and LJ(LR)? Peng Yi
[gmx-users] Is anyone also using lammps?s Peng Yi
[gmx-users] Is anyone also using lammps?s Peng Yi
[gmx-users] Is anyone also using lammps?s Peng Yi
[gmx-users] force field Parameters for DPG Olaniyi Yusuff
[gmx-users] Chracter buffer size too small Olaniyi Yusuff
[gmx-users] Gromos Parameters for Heme bound Oxygen Olaniyi Yusuff
[gmx-users] How x2top makes proper and improper dihedrals? Hu Zhongqiao
[gmx-users] How does x2top clean dihedrals? Hu Zhongqiao
[gmx-users] Why does x2top need to clean dihedrals? Hu Zhongqiao
[gmx-users] Re: Why does x2top need to clean dihedrals? Hu Zhongqiao
[gmx-users] PenG/CepC OPLSAA abelius
[gmx-users] direction_periodic aherz
[gmx-users] direction_periodic aherz
[gmx-users] direction_periodic aherz
[gmx-users] direction_periodic aherz
[gmx-users] Is anyone also using lammps?s aherz
[gmx-users] neutralizing membrane protein in lipid bilayer +water ram bio
[gmx-users] 256 DPPC bilayer ram bio
[gmx-users] 256 DPPC bilayer ram bio
[gmx-users] step 0Segmentation fault ram bio
[gmx-users] step 0Segmentation fault ram bio
[gmx-users] step 0Segmentation fault ram bio
[gmx-users] step 0Segmentation fault ram bio
[gmx-users] Gromacs installation on the cluster ram bio
[gmx-users] Error during NVT equillibration ram bio
[gmx-users] Error during NVT equillibration with nvt.log file ram bio
[gmx-users] Error during NVT equillibration with nvt.log file ram bio
[gmx-users] Error during NVT equillibration with nvt.log file ram bio
[gmx-users] Error during NVT equillibration with nvt.log file ram bio
[gmx-users] Error during NVT equillibration with nvt.log file ram bio
[gmx-users] Error during NVT equillibration with nvt.log file ram bio
[gmx-users] Protein Solvent Dynamics - Coordinates for docking ram bio
[gmx-users] Protein Solvent Dynamics - Coordinates for docking ram bio
[gmx-users] Protein Solvent Dynamics - Coordinates for docking ram bio
[gmx-users] Protein Solvent Dynamics - Coordinates for docking ram bio
[gmx-users] Protein Solvent Dynamics - Coordinates for docking ram bio
[gmx-users] Protein Solvent Dynamics - Coordinates for docking ram bio
[gmx-users] Protein Solvent Dynamics - Coordinates for docking ram bio
[gmx-users] Error during NVT equillibration with nvt.log file ram bio
[gmx-users] Error during NVT equillibration with nvt.log file ram bio
[gmx-users] Freezing a molecule ilona.baldus at bioquant.uni-heidelberg.de
[gmx-users] Read .xtc files via perl rversace at ccny.cuny.edu
[gmx-users] PRODRG jorge_quintero at ciencias.uis.edu.co
[gmx-users] Load imbalance and Y size error nikhil damle
[gmx-users] Load imbalance and Y size error nikhil damle
[gmx-users] Load imbalance and Y size error nikhil damle
[gmx-users] Load imbalance and Y size error nikhil damle
[gmx-users] domain decomposition error nikhil damle
[gmx-users] domain decomposition error nikhil damle
[gmx-users] Adsorption energy of a single molecule darrellk at ece.ubc.ca
[gmx-users] Invitation to connect on LinkedIn Ajani haresh
[gmx-users] protein domain separate hazizian
[gmx-users] protein domain separate hazizian
[gmx-users] protein domain separation hazizian
[gmx-users] protein domain separate hazizian
[gmx-users] (no subject) hazizian
[gmx-users] direction_periodic herz
[gmx-users] direction_periodic herz
[gmx-users] POPG-Martini Force Field S hv
[gmx-users] Targeted Molecular Dynamics Simulation sanjay23 at iitb.ac.in
[gmx-users] COM removal type angular with PBC? jennifer johnston
[gmx-users] Re: COM removal type angular with PBC? jennifer johnston
[gmx-users] number of opposition ions leila karami
[gmx-users] number of opposition ions leila karami
[gmx-users] force field leila karami
[gmx-users] force field leila karami
[gmx-users] AMBER force fields in gromacs program leila karami
[gmx-users] AMBER force fields in gromacs program leila karami
[gmx-users] mdp file leila karami
[gmx-users] pdb file leila karami
[gmx-users] mdp file leila karami
[gmx-users] pdb file leila karami
[gmx-users] energy minimization with position restraint leila karami
[gmx-users] warning in editconf leila karami
[gmx-users] creat of pdb file leila karami
[gmx-users] pdb2gmx problem abhijit kayal
[gmx-users] unit of eigenfrequency abhijit kayal
[gmx-users] Fwd: unit of eigenfrequency abhijit kayal
[gmx-users] positional restraint krishnakumar
[gmx-users] reduced units lammps lammps
[gmx-users] only turn off colum pair interactions between bonded atoms lammps lammps
[gmx-users] mailing list search seunghwan lee
[gmx-users] Lipid-protein tuturial by Lemkul seunghwan lee
[gmx-users] Lipid-protein tutorial by Lemkul seunghwan lee
[gmx-users] Inserting protein in Bilayer sunny mishra
[gmx-users] Inserting protein in Bilayer sunny mishra
[gmx-users] Inserting protein in Bilayer sunny mishra
[gmx-users] Inserting protein in Bilayer sunny mishra
[gmx-users] Protein Orientation sunny mishra
[gmx-users] Protein Orientation sunny mishra
[gmx-users] Protein Orientation sunny mishra
[gmx-users] scripts to generate topology CG sunny mishra
[gmx-users] Aligning protein in bilayer with editconf sunny mishra
[gmx-users] Inflategro for Coarse Grained sunny mishra
[gmx-users] Re: Inflategro for Coarse Grained sunny mishra
[gmx-users] Re: Inflategro for Coarse Grained sunny mishra
[gmx-users] Re: Inflategro for Coarse Grained sunny mishra
[gmx-users] Re: Inflategro for Coarse Grained sunny mishra
[gmx-users] Re: Inflategro for Coarse Grained sunny mishra
[gmx-users] Re: Inflategro for Coarse Grained sunny mishra
[gmx-users] mailing list search ms
[gmx-users] mailing list search ms
[gmx-users] mailing list search ms
[gmx-users] mailing list search ms
[gmx-users] mailing list search ms
[gmx-users] mailing list search ms
[gmx-users] mailing list search ms
[gmx-users] Tips and tricks to make your own coarse-grained model? ms
[gmx-users] Tips and tricks to make your own coarse-grained model? ms
[gmx-users] What is best way to get multiple chains? ms
[gmx-users] What is best way to get multiple chains? ms
[gmx-users] What is best way to get multiple chains? ms
[gmx-users] how to mimick explicit hydrogen bonding ms
[gmx-users] how to mimick explicit hydrogen bonding ms
[gmx-users] how to mimick explicit hydrogen bonding ms
[gmx-users] how to calculate g_sdf and ionic conductivity naimah haron naimah
[gmx-users] Re: how to calculate g_sdf and ionic conductivity naimah haron naimah
[gmx-users] pH studies parthiban at ncbs.res.in
[gmx-users] gyrate -p nicegromacs
[gmx-users] Free Energy b95203004 at ntu.edu.tw
[gmx-users] Hi, I would like to simulate hard sphere with dif... osmair oliveira
[gmx-users] Hard sphere simulation osmair oliveira
[gmx-users] Normal mode analysis of pure water simon sangma
[gmx-users] Normal mode analysis of pure water simon sangma
[gmx-users] Normal mode analysis of pure water simon sangma
[gmx-users] Normal mode analysis of pure water simon sangma
[gmx-users] Normal mode analysis of pure water simon sangma
[gmx-users] forcefield lalitha selvam
[gmx-users] pdb2gmx sharada
[gmx-users] Optimizing a parallel simulation vivek sharma
[gmx-users] Optimizing a parallel simulation vivek sharma
[gmx-users] rmsf subarna thakur
[gmx-users] alternative means of calculating PMF chris.neale at utoronto.ca
R: RE: R: Re: R:[gmx-users] Tabulated potential - Problem albitauro at virgilio.it
R: RE: R: RE: R: Re: R:[gmx-users] Tabulated potential - Problem albitauro at virgilio.it
R: RE: R: RE: R: RE: R:[gmx-users] Tabulated potential - Problem albitauro at virgilio.it
R: RE: R: RE: R: RE: R:[gmx-users] Tabulated potential - Problem albitauro at virgilio.it
R: Re: R: RE: R: RE: R: RE: R:[gmx-users] Tabulated potential - Problem albitauro at virgilio.it
R: Re: R: RE: R: RE: R: RE: R:[gmx-users] Tabulated potential - Problem albitauro at virgilio.it
R: RE: R: Re: R: RE: R: RE: R: RE: R:[gmx-users] Tabulated potential - Problem albitauro at virgilio.it
R: RE: R: RE: R: Re: R: RE: R: RE: R: RE: R:[gmx-users] Tabulated potential - Problem albitauro at virgilio.it
[gmx-users] time steps and segmentation fault albitauro at virgilio.it
[gmx-users] time steps and segmentation fault albitauro at virgilio.it
[gmx-users] Inter- and intra-molecular rdfs wuxiao
[gmx-users] the effect of "nexcl" on the result of g_rdf wuxiao
[gmx-users] a bit strange errors wuxiao
[gmx-users] a bit strange errors wuxiao
[gmx-users] a bit strange errors wuxiao
[gmx-users] a bit strange errors wuxiao
[gmx-users] a bit strange errors(Solved:Thanks to all) wuxiao
[gmx-users] Fatal error: 2 particles communicated to PME node 0 are more than a cell length out of the domain decomposition cell of their charge group wuxiao
[gmx-users] Does GMX compute coulomb interaction between oxygen and hydrogen in SPC water model? xuji
[gmx-users] Re: Re: Does GMX compute coulomb interaction between oxygen and hydrogen in SPC water model? xuji
[gmx-users] Re: Re: Re: Re: Does GMX compute coulomb interaction between oxygen and hydrogen in SPC water model? xuji
[gmx-users] nans in g_anaeig alexander yakovenko
[gmx-users] Re: gmx-users Digest, Vol 66, Issue 174 alexander yakovenko
[gmx-users] NAN in g_anaeig -proj alexander yakovenko
[gmx-users] Re: NAN in g_anaeig -proj alexander yakovenko
[gmx-users] MD simulation in glycerol solvent haifeng yuan
[gmx-users] RE: Re: Gromos Parameters for Heme bound Oxygen olaniyi yusuff
[gmx-users] why the force is so large in energy minimization 青叶
[gmx-users] eliminating forces on certain direction 吴鹏
[gmx-users] eliminating forces on certain direction 吴鹏
[gmx-users] eliminating forces on certain direction 吴鹏

Last message date: Sat Oct 31 20:42:39 CET 2009
Archived on: Thu Nov 14 12:07:34 CET 2013

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