February 2013 Archives by author

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Starting: Fri Feb 1 00:17:51 CET 2013
Ending: Thu Feb 28 20:28:43 CET 2013
Messages: 826

[gmx-users] Re:united atom ABEL Stephane 175950
[gmx-users] GROMOS54A8 parameters in GROMACS format ABEL Stephane 175950
[gmx-users] Re: GROMOS54A8 parameters in GROMACS format ABEL Stephane 175950
[gmx-users] GROMOS54A8 parameters in GROMACS format ABEL Stephane 175950
[gmx-users] Building a box pure solvent with genbox for CG simulations ABEL Stephane 175950
[gmx-users] Re: Building a box pure solvent with genbox for CG simulations ABEL Stephane 175950
[gmx-users] How to differenciate Decane and Dodecane with the Martini force field ABEL Stephane 175950
[gmx-users] Re: How to differenciate Decane and Dodecane with the Martini force field ABEL Stephane 175950
[gmx-users] grimaces 4.6 installation error Mark Abraham
[gmx-users] Re: question about fftw3 in gromacs 4.6 installation Mark Abraham
[gmx-users] Re: question about fftw3 in gromacs 4.6 installation Mark Abraham
[gmx-users] Error in BlueGene Mark Abraham
[gmx-users] Translating my system using editconf causes my run to crash! Mark Abraham
[gmx-users] g_membed deprecated? Mark Abraham
[gmx-users] compiling on different architecture than the compute nodes architecture Mark Abraham
[gmx-users] Reg:1 particles communicated to PME node 0 are more than 2/3 times the cut-off Mark Abraham
[gmx-users] GROMACS Error Mark Abraham
[gmx-users] 4.6 seems improved the efficiency Mark Abraham
[gmx-users] Re: Problem with dihedral restraint in gromacs 4.6 Mark Abraham
[gmx-users] RE: Stopping protein jumping inside box? Mark Abraham
[gmx-users] Re: Aspartate at high pH Mark Abraham
[gmx-users] Gromacs 4.6 crushes in PBS queue system Mark Abraham
[gmx-users] Switch box type Mark Abraham
[gmx-users] dihedraltypes for Octane vs Decane Mark Abraham
[gmx-users] Diagonalizing matrix (g_covar) Mark Abraham
[gmx-users] dummy atom - regd Mark Abraham
[gmx-users] dummy atom - regd Mark Abraham
[gmx-users] Warning/Error message in NVT & NPT Mark Abraham
[gmx-users] Gromacs 4.6 crushes in PBS queue system Mark Abraham
[gmx-users] Re: Diagonalizing matrix (g_covar) Mark Abraham
[gmx-users] Implementation of CHARMM setup in GROMACS Mark Abraham
[gmx-users] The sum of the two largest charge group radii is larger than rlist - rvdw (because rlist < rvdw) Mark Abraham
[gmx-users] Coupling only a variable solvent subgroup to the thermostat Mark Abraham
[gmx-users] CMAP and Free Energy Mark Abraham
[gmx-users] tpr format Mark Abraham
[gmx-users] Gromacs 4.6 crashes w/AVX acceleration on cygwin Mark Abraham
[gmx-users] Removing errors related to missing dihedrals. Abhishek Acharya
[gmx-users] Removing errors related to missing dihedrals. Abhishek Acharya
[gmx-users] Removing errors related to missing dihedrals. Abhishek Acharya
[gmx-users] Removing errors related to missing dihedrals. Abhishek Acharya
[gmx-users][Solved] Removing errors related to missing dihedrals. Abhishek Acharya
[gmx-users] General query regarding MD simulation. Abhishek Acharya
[gmx-users] General query regarding MD simulation. Abhishek Acharya
[gmx-users] Re: General query regarding MD simulation Abhishek Acharya
[gmx-users] General query regarding MD simulation. Abhishek Acharya
[gmx-users] BAR histogram results Sonia Aguilera
[gmx-users] Error: The Y-size of the box times the triclinic skew factor is smaller than the number of DD cells times the smallest allowed cell size Sonia Aguilera
[gmx-users] Re: Error: The Y-size of the box times the triclinic skew factor is smaller than the number of DD cells times the smallest allowed cell size Sonia Aguilera
[gmx-users] Using AMBER FF with GROMACS Albert
[gmx-users] g_membed deprecated? Albert
[gmx-users] g_membed deprecated? Albert
[gmx-users] problems for GPU simulations Albert
[gmx-users] problems for GPU simulations Albert
[gmx-users] problems for GPU simulations Albert
[gmx-users] problems for GPU simulations Albert
[gmx-users] problems for GPU simulations Albert
[gmx-users] 4.6 seems improved the efficiency Albert
[gmx-users] velocity was not present from trjconv Albert
[gmx-users] velocity was not present from trjconv Albert
[gmx-users] velocity was not present from trjconv Albert
[gmx-users] velocity was not present from trjconv Albert
[gmx-users] can we schedule it? Albert
[gmx-users] united atom Ali Alizadeh
[gmx-users] Re:united atom Ali Alizadeh
[gmx-users] Re:united atom Ali Alizadeh
[gmx-users] Questions about parameters in topology file Ali Alizadeh
[gmx-users] Questions about parameters in topology file Ali Alizadeh
[gmx-users] Problem with RDF values Ali Alizadeh
[gmx-users] Problem with RDF values Ali Alizadeh
[gmx-users] Is it possible to use a force filed for Au? Ali Alizadeh
[gmx-users] Re: gmx-users Digest, Vol 106, Issue 101 Ali Alizadeh
[gmx-users] Re:Problem with g_rdf Ali Alizadeh
[gmx-users] Adsorption layer of water molecules Yara Alves
[gmx-users] GROMACS4.6 on Intel MIC Anirban
[gmx-users] latest Gromacs paper Rossen Apostolov
[gmx-users] Invalid enum fatal error Shima Arasteh
[gmx-users] system far from the equilibration state Shima Arasteh
[gmx-users] system far from the equilibration state Shima Arasteh
[gmx-users] Reg:1 particles communicated to PME node 0 are more than 2/3 times the cut-off Shima Arasteh
Fw: [gmx-users] Reg:1 particles communicated to PME node 0 are more than 2/3 times the cut-off Shima Arasteh
Fw: [gmx-users] Reg:1 particles communicated to PME node 0 are more than 2/3 times the cut-off Shima Arasteh
Fw: [gmx-users] Reg:1 particles communicated to PME node 0 are more than 2/3 times the cut-off Shima Arasteh
[gmx-users] genion error - No line with moleculetype 'SOL' found the [ molecules ] section of file ‘topol.top’ Ashima
[gmx-users] genion error - No line with moleculetype 'SOL' found the [ molecules ] section of file ‘topol.top’ [only with PROTEIN-LIGAND complex] Ashima
[gmx-users] genion error { problem only with PROTEIN-LIGAND complex} - No line with moleculetype 'SOL' found the [ molecules ] section of file ‘topol.top’ Ashima
[gmx-users] Using double ndx as input ? Nuno Azoia
[gmx-users] position restrain of DNA Mehdi Bagherpour
[gmx-users] position restrain of DNA Mehdi Bagherpour
[gmx-users] position restrain of DNA Mehdi Bagherpour
[gmx-users] Re: Re: Inquiry about a completely user defined force field S. Alireza Bagherzadeh
[gmx-users] What is the best protocol for running a MD simulation using gromacs? S. Alireza Bagherzadeh
[gmx-users] Re: Anomaly in Temperature Behavior S. Alireza Bagherzadeh
[gmx-users] Re: Anomaly in Temperature Behavior S. Alireza Bagherzadeh
[gmx-users] Translating my system using editconf causes my run to crash! S. Alireza Bagherzadeh
[gmx-users] Translating my system using editconf causes my run to crash! S. Alireza Bagherzadeh
[gmx-users] Re: Re: Translating my system using editconf causes my run to crash! S. Alireza Bagherzadeh
[gmx-users] How to apply a sinusoidal strain Chrisostomos Batistakis
[gmx-users] How to analysis 10 ns from 20 ns simulation Emanuel Birru
[gmx-users] Invalid enum fatal error Emanuel Birru
[gmx-users] a question on rerun MD after computer crash Emanuel Birru
[gmx-users] Re: A note while running grompp for nvt equilibration Emanuel Birru
[gmx-users] Re: A note while running grompp for nvt equilibration Emanuel Birru
[gmx-users] md with multiple ligands Ansuman Biswas
[gmx-users] Re: gmx-users Digest, Vol 106, Issue 68 Ansuman Biswas
[gmx-users] md with multiple ligands Ansuman Biswas
[gmx-users] md with multiple ligands Ansuman Biswas
[gmx-users] md with multiple ligands Ansuman Biswas
[gmx-users] reg minimization problem Subramaniam Boopathi
[gmx-users] Reg:1 particles communicated to PME node 0 are more than 2/3 times the cut-off Subramaniam Boopathi
[gmx-users] Coupling only a variable solvent subgroup to the thermostat Leandro Bortot
[gmx-users] a question on rerun MD after computer crash Acoot Brett
[gmx-users] a question on rerun MD after computer crash Acoot Brett
[gmx-users] compiling on different architecture than the compute nodes architecture Richard Broadbent
[gmx-users] compiling on different architecture than the compute nodes architecture Broadbent, Richard
[gmx-users] Bond potential of atom groups Broadbent, Richard
[gmx-users] Gromacs 4.6 crushes in PBS queue system Richard Broadbent
[gmx-users] solvation shells Javier Cerezo
[gmx-users] solvation shells Dr. Vitaly Chaban
[gmx-users] Re: Water models and diffusion coefficient Dr. Vitaly Chaban
[gmx-users] Re: Water models and diffusion coefficient Dr. Vitaly Chaban
[gmx-users] Re: Water models and diffusion coefficient Dr. Vitaly Chaban
[gmx-users] Re: number denisty calculation Dr. Vitaly Chaban
[gmx-users] Re: A note while running grompp for nvt equilibration Dr. Vitaly Chaban
[gmx-users] Re: General query regarding MD simulation Dr. Vitaly Chaban
[gmx-users] RE: General query regarding MD simulation Dr. Vitaly Chaban
[gmx-users] Re: General query regarding MD simulation Dr. Vitaly Chaban
[gmx-users] Re: vaccum simulation error Dr. Vitaly Chaban
[gmx-users] Re: System size and minimum image convention Dr. Vitaly Chaban
[gmx-users] Re: System size and minimum image convention Dr. Vitaly Chaban
[gmx-users] Re: System size and minimum image convention Dr. Vitaly Chaban
[gmx-users] A note while running grompp for nvt equilibration Anu Chandran
[gmx-users] A note while doing nvt equilibration Anu Chandran
[gmx-users] Re: A note while running grompp for nvt equilibration Anu Chandran
[gmx-users] Re: A note while running grompp for nvt equilibration Anu Chandran
[gmx-users] Re: A note while running grompp for nvt equilibration Anu Chandran
[gmx-users] Error during npt equilibration in coarse grained simulation Anu Chandran
[gmx-users] Error during npt equilibration in coarse grained simulation Anu Chandran
[gmx-users] refcoord-scaling option in CG Anu Chandran
[gmx-users] g_bar - how to remove the last Lambda calculation Christian
[gmx-users] steepest descents followed by conjugated gradient Ruben Cloete
[gmx-users] Many energygrps to output Bogdan Costescu
[gmx-users] dummy atom - regd Bogdan Costescu
[gmx-users] Gromacs 4.6 crushes in PBS queue system Bogdan Costescu
[gmx-users] Implicit solvent Sebastien Cote
[gmx-users] Implicit solvent Sebastien Cote
[gmx-users] Why not PBC for implicit solvent? Sebastien Cote
[gmx-users] Re: GB parameter(s) missing or negative but they aint missing nor negative Daniele
[gmx-users] Selectively choose the upper and lower leaflets of a DPPC bilayer. Rajat Desikan
[gmx-users] g_current Nilesh Dhumal
AW: [gmx-users] g_current Nilesh Dhumal
AW: AW: [gmx-users] g_current Nilesh Dhumal
AW: AW: AW: [gmx-users] g_current Nilesh Dhumal
AW: AW: AW: AW: [gmx-users] g_current Nilesh Dhumal
AW: AW: AW: AW: AW: [gmx-users] g_current Nilesh Dhumal
AW: AW: AW: AW: AW: AW: [gmx-users] g_current Nilesh Dhumal
[gmx-users] Water models and diffusion coefficient Joinforfun Doe
AW: [gmx-users] g_current Florian Dommert
AW: AW: [gmx-users] g_current Florian Dommert
AW: AW: AW: [gmx-users] g_current Florian Dommert
AW: AW: AW: AW: [gmx-users] g_current Florian Dommert
AW: AW: AW: AW: AW: [gmx-users] g_current Florian Dommert
AW: AW: AW: AW: AW: AW: [gmx-users] g_current Florian Dommert
AW: AW: AW: AW: AW: AW: AW: [gmx-users] g_current Florian Dommert
[gmx-users] NVT and NPT Equalibration Sainitin Donakonda
[gmx-users] g_membed deprecated? Namita Dube
[gmx-users] Parametrization of Arsenic Kshatresh Dutta Dubey
[gmx-users] terminal phosphate residue for dna simulations Vedat Durmaz
[gmx-users] terminal phosphate residue for dna simulations Vedat Durmaz
[gmx-users] System size and minimum image convention Elisabeth
[gmx-users] System size and minimum image convention Elisabeth
[gmx-users] Re: System size and minimum image convention Elisabeth
[gmx-users] Aspartate at high pH Valentina Erastova
[gmx-users] Chandler autcorrelation function fitting KARAKAS Esra
[gmx-users] regarding the cosine content analysis Thomas Evangelidis
[gmx-users] regarding the cosine content analysis Thomas Evangelidis
[gmx-users] Output for rmsd and radius of gyration doubts Ewaru
[gmx-users] Re: Output for rmsd and radius of gyration doubts Ewaru
[gmx-users] grimaces 4.6 installation error Fernando Favela
[gmx-users] grimaces 4.6 installation error Fernando Favela
[gmx-users] gromacs 4.6 installation error Fernando Favela
[gmx-users] gromacs 4.6 installation error Fernando Favela
[gmx-users] Resuming of the trajectory calculation Felipe Pineda, PhD
[gmx-users] Resuming of the trajectory calculation Felipe Pineda, PhD
[gmx-users] Resuming of the trajectory calculation Felipe Pineda, PhD
[gmx-users] Re: vaccum simulation error Felipe Pineda, PhD
[gmx-users] g_order for lipid bilayers Felipe Pineda, PhD
[gmx-users] g_order for lipid bilayers Felipe Pineda, PhD
[gmx-users] Re: Anomaly in Temperature Behavior Andrey Frolov
[gmx-users] trjconv woes (broken molecules) Ignacio Fernández Galván
[gmx-users] trjconv woes (broken molecules) Ignacio Fernández Galván
[gmx-users] C instead of CH2 in alkane chain with PRODRG Stephan Gekle
[gmx-users] Soft-core Coulomb potential Samuel Genheden
[gmx-users] Protein in Guanidinium Solution Biswajit Gorai
[gmx-users] Protein in GdmCl solution Biswajit Gorai
[gmx-users] Protein in GdmCl solution Biswajit Gorai
[gmx-users] Protein in GdmCl solution Biswajit Gorai
[gmx-users] Problem with g_rdf Hector Manuel Manzanilla Granados
[gmx-users] request Group Gro
[gmx-users] MPI oversubscription Christian H.
[gmx-users] MPI oversubscription Christian H.
[gmx-users] MPI oversubscription Christian H.
[gmx-users] MPI oversubscription Christian H.
[gmx-users] MPI oversubscription Christian H.
[gmx-users] MPI oversubscription Christian H.
[gmx-users] MPI oversubscription Christian H.
[gmx-users] MPI oversubscription Berk Hess
[gmx-users] MPI oversubscription Berk Hess
[gmx-users] MPI oversubscription Berk Hess
[gmx-users] MPI oversubscription Berk Hess
[gmx-users] MPI oversubscription Berk Hess
[gmx-users] Using AMBER FF with GROMACS Berk Hess
[gmx-users] problems for GPU simulations Berk Hess
[gmx-users] on the ussage of SD1 integrator Berk Hess
[gmx-users] Re: GROMOS54A8 parameters in GROMACS format Berk Hess
[gmx-users] dihedraltypes for Octane vs Decane Yinan Hu
[gmx-users] dihedraltypes for Octane vs Decane Yinan Hu
[gmx-users] g_wham missing option Jochen Hub
[gmx-users] Re: question about fftw3 in gromacs 4.6 installation Christoph Junghans
[gmx-users] Re: gromacs-4.6.tar.gz installation question Christoph Junghans
[gmx-users] Re: gmx-users Digest, Vol 106, Issue 69 Christoph Junghans
[gmx-users] Expanded Ensemble and Gromacs 4.6 Joakim Jämbeck
[gmx-users] Re: The sum of the two largest charge group radii is larger than rlist - rvdw (because rlist < rvdw) Joakim Jämbeck
[gmx-users] Membrane simulation - error during EM after inflation step John K
[gmx-users] Re: Membrane simulation - error during EM after inflation step John K
[gmx-users] The time for the temperature and pressure coupling Bao Kai
[gmx-users] latest Gromacs paper Peter Kasson
[gmx-users] Can not open file: traj.xtc Sabrina Kemmerer
[gmx-users] Can not open file: traj.xtc Sabrina Kemmerer
[gmx-users] Can not open file: traj.xtc Sabrina Kemmerer
[gmx-users] Can not open file: traj.xtc Sabrina Kemmerer
[gmx-users] Re: Aspartate at high pH Sathish Kumar
[gmx-users] Regarding pH simulation Sathish Kumar
[gmx-users] compiling on different architecture than the compute nodes architecture Carsten Kutzner
[gmx-users] Problem with OpenMP+MPI Carsten Kutzner
[gmx-users] Re: Problem with dihedral restraint in gromacs 4.6 Landraille
[gmx-users] Re: Problem with dihedral restraint in gromacs 4.6 Landraille
[gmx-users] cmaptypes format Per Larsson
[gmx-users] Re: Water models and diffusion coefficient Reid Van Lehn
[gmx-users] Re: Extracting the timestep value from topology and/or trajectory files Reid Van Lehn
[gmx-users] g_x2top is missing bonds Justin Lemkul
[gmx-users] Re: Re: Inquiry about a completely user defined force field Justin Lemkul
[gmx-users] gromacs 4.6 installation error Justin Lemkul
[gmx-users] ligand topology error Justin Lemkul
[gmx-users] C instead of CH2 in alkane chain with PRODRG Justin Lemkul
[gmx-users] Dynamics of the salt-bridges Justin Lemkul
[gmx-users] Re: question about fftw3 in gromacs 4.6 installation Justin Lemkul
[gmx-users] BAR histogram results Justin Lemkul
[gmx-users] g_wham missing option Justin Lemkul
[gmx-users] Dynamics of the salt-bridges Justin Lemkul
[gmx-users] Re: Derive the heme charge Justin Lemkul
[gmx-users] Dynamics of the salt-bridges Justin Lemkul
[gmx-users] protein-SWCNT md simulation Justin Lemkul
[gmx-users] Dynamics of the salt-bridges Justin Lemkul
[gmx-users] protein-SWCNT md simulation Justin Lemkul
[gmx-users] Selectively choose the upper and lower leaflets of a DPPC bilayer. Justin Lemkul
[gmx-users] protein-SWCNT md simulation Justin Lemkul
[gmx-users] steepest descents followed by conjugated gradient Justin Lemkul
[gmx-users] npt error Justin Lemkul
[gmx-users] confusion about pdb file and coordinate.xvg file Justin Lemkul
[gmx-users] system far from the equilibration state Justin Lemkul
[gmx-users] gromacs-4.6.tar.gz installation question Justin Lemkul
[gmx-users] Protein unfolded after COM pulling Justin Lemkul
[gmx-users] Membrane simulation - error during EM after inflation step Justin Lemkul
[gmx-users] acpype Justin Lemkul
[gmx-users] error in running command Justin Lemkul
[gmx-users] About the Diffusion of Water Molecules Justin Lemkul
[gmx-users] Re: rectify the charges Justin Lemkul
[gmx-users] a question on rerun MD after computer crash Justin Lemkul
[gmx-users] reg minimization problem Justin Lemkul
[gmx-users] Using AMBER FF with GROMACS Justin Lemkul
[gmx-users] Error- Simulation box resizes during mdrun Justin Lemkul
[gmx-users] Adsorption layer of water molecules Justin Lemkul
[gmx-users] Re: protein-ligand interactions in charmm force field Justin Lemkul
[gmx-users] Translating my system using editconf causes my run to crash! Justin Lemkul
[gmx-users] Re: Regarding mean square displacement Justin Lemkul
[gmx-users] Re: Error- Simulation box resizes during mdrun Justin Lemkul
[gmx-users] system far from the equilibration state Justin Lemkul
[gmx-users] Re: Regarding mean square displacement Justin Lemkul
[gmx-users] Re: Salt-bridge segmentation fault Justin Lemkul
[gmx-users] Re: protein-ligand interactions in charmm force field Justin Lemkul
[gmx-users] Unknown bond_atomtype CG2O2 Justin Lemkul
[gmx-users] MARTINI force-field in pulling simulations Justin Lemkul
[gmx-users] Re: Regarding mean square displacement Justin Lemkul
[gmx-users] united atom Justin Lemkul
[gmx-users] Re:united atom Justin Lemkul
[gmx-users] configure gromacs 4.6 Justin Lemkul
[gmx-users] Protein unfolded after COM pulling Justin Lemkul
[gmx-users] MARTINI force-field in pulling simulations Justin Lemkul
[gmx-users] Many energygrps to output Justin Lemkul
[gmx-users] MARTINI force-field in pulling simulations Justin Lemkul
[gmx-users] Re: Re: Translating my system using editconf causes my run to crash! Justin Lemkul
[gmx-users] Re: About Usage of restraint Justin Lemkul
[gmx-users] Reg:1 particles communicated to PME node 0 are more than 2/3 times the cut-off Justin Lemkul
[gmx-users] npt equilbration + density Justin Lemkul
[gmx-users] Re: Adsorption layer of water molecules Justin Lemkul
[gmx-users] Restarting simulation Justin Lemkul
[gmx-users] Re: Re: Error- Simulation box resizes during mdrun Justin Lemkul
[gmx-users] npt equilbration + density Justin Lemkul
[gmx-users] Re: Adsorption layer of water molecules Justin Lemkul
[gmx-users] Re: Adsorption layer of water molecules Justin Lemkul
[gmx-users] Re: Adsorption layer of water molecules Justin Lemkul
[gmx-users] Pulling and g_wham - Two analysis problems Justin Lemkul
[gmx-users] About Index Files Justin Lemkul
[gmx-users] Questions about parameters in topology file Justin Lemkul
[gmx-users] Aout Restraint on Water oxygen atoms Justin Lemkul
[gmx-users] documentation, GPU, 4.6-manual Justin Lemkul
[gmx-users] Removing errors related to missing dihedrals. Justin Lemkul
Fw: [gmx-users] Reg:1 particles communicated to PME node 0 are more than 2/3 times the cut-off Justin Lemkul
Fw: [gmx-users] Reg:1 particles communicated to PME node 0 are more than 2/3 times the cut-off Justin Lemkul
[gmx-users] reduced units Justin Lemkul
[gmx-users] reduced units Justin Lemkul
[gmx-users] reduced units Justin Lemkul
[gmx-users] reduced units Justin Lemkul
[gmx-users] Occupancy for a distance cut off Justin Lemkul
[gmx-users] Occupancy for a distance cut off Justin Lemkul
[gmx-users] Removing errors related to missing dihedrals. Justin Lemkul
[gmx-users] additional bond description (isopeptide bond) between two chains Justin Lemkul
[gmx-users] Water mediated H-bonds Justin Lemkul
[gmx-users] Re: additional bond description (isopeptide bond) between two chains Justin Lemkul
[gmx-users] velocity was not present from trjconv Justin Lemkul
[gmx-users] velocity was not present from trjconv Justin Lemkul
[gmx-users] velocity was not present from trjconv Justin Lemkul
[gmx-users] can we schedule it? Justin Lemkul
[gmx-users] different springs - WHAM Justin Lemkul
[gmx-users] Intra-protein hydrophobic contacts Justin Lemkul
[gmx-users] Re: what do Coul-SR, LJ-SR, Coul-14 and LJ-14 mean in g_energy Justin Lemkul
[gmx-users] different springs - WHAM Justin Lemkul
[gmx-users] error in md.log files Justin Lemkul
[gmx-users] Error: The Y-size of the box times the triclinic skew factor is smaller than the number of DD cells times the smallest allowed cell size Justin Lemkul
[gmx-users] Re: Error: The Y-size of the box times the triclinic skew factor is smaller than the number of DD cells times the smallest allowed cell size Justin Lemkul
[gmx-users] installation Justin Lemkul
[gmx-users] Regarding pH simulation Justin Lemkul
[gmx-users] md with multiple ligands Justin Lemkul
[gmx-users] Stopping protein jumping inside box Justin Lemkul
[gmx-users] different springs - WHAM Justin Lemkul
[gmx-users] Implicit solvent Justin Lemkul
[gmx-users] md with multiple ligands Justin Lemkul
[gmx-users] Distance restraints Justin Lemkul
[gmx-users] installation Justin Lemkul
[gmx-users] Implicit solvent Justin Lemkul
[gmx-users] Implicit solvent Justin Lemkul
[gmx-users] RE:Stopping protein jumping inside box? Justin Lemkul
[gmx-users] Removing errors related to missing dihedrals. Justin Lemkul
[gmx-users] Removing errors related to missing dihedrals. Justin Lemkul
[gmx-users] General query regarding MD simulation. Justin Lemkul
[gmx-users] Extracting the last frame of simulation into PDB Justin Lemkul
[gmx-users] Re: Extracting the last frame of simulation into PDB Justin Lemkul
[gmx-users] General query regarding MD simulation. Justin Lemkul
[gmx-users] Changing the non-bonded interaction and charges? Justin Lemkul
[gmx-users] Fw:some waters in active site of receptor Justin Lemkul
[gmx-users] Can not open file: traj.xtc Justin Lemkul
[gmx-users] Can not open file: traj.xtc Justin Lemkul
[gmx-users] Protein in GdmCl solution Justin Lemkul
[gmx-users] Protein in GdmCl solution Justin Lemkul
[gmx-users] md with multiple ligands Justin Lemkul
[gmx-users] Re: A note while running grompp for nvt equilibration Justin Lemkul
[gmx-users] rtp topology file for ligand Justin Lemkul
[gmx-users] There was 1 error in input file(s) Justin Lemkul
[gmx-users] error in editconf Justin Lemkul
[gmx-users] NVT and NPT Equalibration Justin Lemkul
[gmx-users] Ethanolamine force-field parameters missing in charmm27.ff Justin Lemkul
[gmx-users] comm-grps Justin Lemkul
[gmx-users] rtp topology file for ligand Justin Lemkul
[gmx-users] Dihedral angel Justin Lemkul
[gmx-users] rtp topology file for ligand Justin Lemkul
[gmx-users] trjconv woes (broken molecules) Justin Lemkul
[gmx-users] ATP all-atom FF in GROMACS (CHARMM36?) Justin Lemkul
[gmx-users] NO velocities for ligand Justin Lemkul
[gmx-users] Problem with g_rdf Justin Lemkul
[gmx-users] Is it possible to use a force filed for Au? Justin Lemkul
[gmx-users] Problem with g_rdf Justin Lemkul
[gmx-users] Is it possible to use a force filed for Au? Justin Lemkul
[gmx-users] ngmx (was: Problem with g_rdf) Justin Lemkul
[gmx-users] Compare two bilayers made from two methods Justin Lemkul
[gmx-users] Distance for window spacing in US? Justin Lemkul
[gmx-users] About Restraint -NPT Equlibration Justin Lemkul
[gmx-users] virtual sites in reference structure Justin Lemkul
[gmx-users] the meaning of the dummy atom Justin Lemkul
[gmx-users] g_order for lipid bilayers Justin Lemkul
[gmx-users] pds files without bond information Justin Lemkul
[gmx-users] Distance for window spacing in US? Justin Lemkul
[gmx-users] g_order for lipid bilayers Justin Lemkul
[gmx-users] About Restraint on Water During NPT Justin Lemkul
[gmx-users] some waters in active site of receptor Justin Lemkul
[gmx-users] MDP settings for No Temperature Coupling Justin Lemkul
[gmx-users] Extracting the timestep value from topology and/or trajectory files Justin Lemkul
[gmx-users] MD simulation of protein-protein complex Justin Lemkul
[gmx-users] position restrain of DNA Justin Lemkul
[gmx-users] System size and minimum image convention Justin Lemkul
[gmx-users] Distance for window spacing in US? Justin Lemkul
[gmx-users] System size and minimum image convention Justin Lemkul
[gmx-users] Statistical uncertainty in gromacs Justin Lemkul
[gmx-users] position restrain of DNA Justin Lemkul
[gmx-users] Statistical uncertainty in gromacs Justin Lemkul
[gmx-users] Energy minimization Justin Lemkul
[gmx-users] position restrain of DNA Justin Lemkul
[gmx-users] Re: [gmx-developers] Meaning of the -correct switch in g_potential Justin Lemkul
[gmx-users] coordination number per residue Justin Lemkul
[gmx-users] Error during npt equilibration in coarse grained simulation Justin Lemkul
[gmx-users] Simulation problem Justin Lemkul
[gmx-users] request Justin Lemkul
[gmx-users] Re: Dimer Dissociation Problem Justin Lemkul
[gmx-users] Re: Regarding Gromacs error Justin Lemkul
[gmx-users] Output for rmsd and radius of gyration doubts Justin Lemkul
[gmx-users] gbsa.itp for amber ff Justin Lemkul
[gmx-users] Error during npt equilibration in coarse grained simulation Justin Lemkul
[gmx-users] Why not PBC for implicit solvent? Justin Lemkul
[gmx-users] lennard jones 6-12 value setting Justin Lemkul
[gmx-users] help Justin Lemkul
[gmx-users] request Justin Lemkul
[gmx-users] Re: genion Justin Lemkul
[gmx-users] Why not PBC for implicit solvent? Justin Lemkul
[gmx-users] About intial DPPC Pdb Justin Lemkul
[gmx-users] Implementation of CHARMM setup in GROMACS Justin Lemkul
[gmx-users] Implementation of CHARMM setup in GROMACS Justin Lemkul
[gmx-users] mdrun WARING and crash Justin Lemkul
[gmx-users] Implementation of CHARMM setup in GROMACS Justin Lemkul
[gmx-users] Re: [gmx-developers] 【file tpx versio】how to convert the version Justin Lemkul
[gmx-users] Implementation of CHARMM setup in GROMACS Justin Lemkul
[gmx-users] Number of atoms is very high Justin Lemkul
[gmx-users] Number of atoms is very high Justin Lemkul
[gmx-users] Problem with OpenMP+MPI Justin Lemkul
[gmx-users] Problem with OpenMP+MPI Justin Lemkul
[gmx-users] mdrun WARING and crash Justin Lemkul
[gmx-users] number of coordinates in coordinate file (system.gro, 10019) does not match topology (topol.top, 17093) Justin Lemkul
[gmx-users] Problem with OpenMP+MPI Justin Lemkul
[gmx-users] Problem with OpenMP+MPI Justin Lemkul
[gmx-users] number of coordinates in coordinate file (system.gro, 10019) does not match topology (topol.top, 17093) Justin Lemkul
[gmx-users] Problem with OpenMP+MPI Justin Lemkul
[gmx-users] lennard jones 6-12 value changing??? Justin Lemkul
[gmx-users] refcoord-scaling option in CG Justin Lemkul
[gmx-users] Gromos43A1-S3 lipid parameters Justin Lemkul
[gmx-users] wrong bonded information in .top/.rtp file produced by g_x2top Justin Lemkul
[gmx-users] Command line to obtain multiple eigenvectors Justin Lemkul
[gmx-users] mdrun WARING and crash Justin Lemkul
[gmx-users] Jianguo Li Jianguo Li
[gmx-users] Warning/Error message in NVT & NPT Wui Zhuan Lim
[gmx-users] Join my network on LinkedIn Gideon Lapidoth via LinkedIn
[gmx-users] Join my network on LinkedIn Yi Gao via LinkedIn
[gmx-users] clarification regarding contact map - g_mdmat Kavyashree M
[gmx-users] Re: clarification regarding contact map - g_mdmat Kavyashree M
[gmx-users] Regarding mean square displacement Kavyashree M
[gmx-users] Re: Regarding mean square displacement Kavyashree M
[gmx-users] Superimposed trajectory Kavyashree M
[gmx-users] Superimposed trajectory Kavyashree M
[gmx-users] Salt-bridge segmentation fault Kavyashree M
[gmx-users] Re: Salt-bridge segmentation fault Kavyashree M
[gmx-users] Re: Regarding mean square displacement Kavyashree M
[gmx-users] Re: Regarding mean square displacement Kavyashree M
[gmx-users] Re: Salt-bridge segmentation fault Kavyashree M
[gmx-users] Re: Regarding mean square displacement Kavyashree M
[gmx-users] Intra-protein hydrophobic contacts Kavyashree M
[gmx-users] Number of interactions per residue Kavyashree M
[gmx-users] Number of interactions per residue Kavyashree M
[gmx-users] Number of interactions per residue Kavyashree M
[gmx-users] Number of interactions per residue Kavyashree M
[gmx-users] Number of interactions per residue Kavyashree M
[gmx-users] Number of interactions per residue Kavyashree M
[gmx-users] order in index and matrix Kavyashree M
[gmx-users] Dynamics of the salt-bridges Erik Marklund
[gmx-users] How to analysis 10 ns from 20 ns simulation Erik Marklund
[gmx-users] Regarding manual velocity generation in simulation Erik Marklund
[gmx-users] The time for the temperature and pressure coupling Erik Marklund
[gmx-users] RNA MD Erik Marklund
[gmx-users] Calculation of the Force on the center of bonds Erik Marklund
[gmx-users] Need advice on appending aa residues to the sequence Erik Marklund
[gmx-users] installation Erik Marklund
[gmx-users] Number of interactions per residue Erik Marklund
[gmx-users] different springs - WHAM Erik Marklund
[gmx-users] Number of interactions per residue Erik Marklund
[gmx-users] Number of interactions per residue Erik Marklund
[gmx-users] Number of interactions per residue Erik Marklund
[gmx-users] vaccum simulation error Erik Marklund
[gmx-users] Re: vaccum simulation error Erik Marklund
[gmx-users] pds files without bond information Erik Marklund
[gmx-users] pds files without bond information Erik Marklund
[gmx-users] editconf tool Erik Marklund
[gmx-users] Re: Extracting the timestep value from topology and/or trajectory files Erik Marklund
[gmx-users] Distance for window spacing in US? Erik Marklund
[gmx-users] order in index and matrix Erik Marklund
[gmx-users] npt equilbration + density Bahar Mehrpuyan
[gmx-users] npt equilbration + density Bahar Mehrpuyan
[gmx-users] MARTINI force-field in pulling simulations Davide Mercadante
[gmx-users] MARTINI force-field in pulling simulations Davide Mercadante
[gmx-users] MARTINI force-field in pulling simulations Davide Mercadante
[gmx-users] MARTINI force-field in pulling simulations Davide Mercadante
[gmx-users] Diffusion beyond periodic boundary Kenji Mochizuki
[gmx-users] Diffusion beyond periodic boundary Kenji Mochizuki
[gmx-users] Diffusion beyond periodic boundary Kenji Mochizuki
[gmx-users] Smooth decay of interaction Kenji Mochizuki
[gmx-users] Re: make a movie from vmd Hamid Mosaddeghi
[gmx-users] GROMACS Error Asma Mushtaq
[gmx-users] genion error - No line with moleculetype 'SOL' found the [ molecules ] section of file ‘topol.top’ Asma Mushtaq
[gmx-users] Simulations at constant entropy? Juliette N.
[gmx-users] structure factor units Juliette N.
[gmx-users] Statistical uncertainty in gromacs Juliette N.
[gmx-users] Statistical uncertainty in gromacs Juliette N.
[gmx-users] Statistical uncertainty in gromacs Juliette N.
[gmx-users] g_energy -nbmin -nbmax options Juliette N.
[gmx-users] g_wham missing option Nash, Anthony
[gmx-users] g_wham missing option Nash, Anthony
[gmx-users] Calculation of the Force on the center of bonds Rasoul Nasiri
[gmx-users] Calculation of the Force on the center of bonds Rasoul Nasiri
[gmx-users] The sum of the two largest charge group radii is larger than rlist - rvdw (because rlist < rvdw) Christopher Neale
[gmx-users] The sum of the two largest charge group radii is larger than rlist - rvdw (because rlist < rvdw) Christopher Neale
[gmx-users] Distance for window spacing in US? Andrei Neamtu
[gmx-users] terminal phosphate residue for dna simulations Paulo Netz
[gmx-users] terminal phosphate residue for dna simulations Paulo Netz
[gmx-users] Unknown bond_atomtype CG2O2 Steven Neumann
[gmx-users] different springs - WHAM Steven Neumann
[gmx-users] different springs - WHAM Steven Neumann
[gmx-users] Bond potential of atom groups Steven Neumann
[gmx-users] different springs - WHAM Steven Neumann
[gmx-users] Bond potential of atom groups Steven Neumann
[gmx-users] deltaG from US of 3 molecules Steven Neumann
[gmx-users] Error bars - g_wham Steven Neumann
[gmx-users] ions.itp file for polarized ions Cuong Nguyen
[gmx-users] ions.itp file for polarized ions Cuong Nguyen
[gmx-users] swm4-dp.gro file Cuong Nguyen
[gmx-users] calculate the size of protein Kieu Thu Nguyen
[gmx-users] calculate the size of protein Kieu Thu Nguyen
[gmx-users] calculate the size of protein Kieu Thu Nguyen
[gmx-users] Compare two bilayers made from two methods Kieu Thu Nguyen
[gmx-users] Compare two bilayers made from two methods Kieu Thu Nguyen
[gmx-users] editconf tool Kieu Thu Nguyen
[gmx-users] editconf tool Kieu Thu Nguyen
[gmx-users] Energy minimization Kieu Thu Nguyen
[gmx-users] Energy minimization Kieu Thu Nguyen
[gmx-users] get the center of a cluster using gromacs Houcemeddine Othman
[gmx-users] Removal of global rotation/translation George Patargias
[gmx-users] Using AMBER FF with GROMACS George Patargias
[gmx-users] GPU version of GROMACS 4.6 in MacOS cluster George Patargias
[gmx-users] protein-SWCNT md simulation Atila Petrosian
[gmx-users] protein-SWCNT md simulation Atila Petrosian
[gmx-users] protein-SWCNT md simulation Atila Petrosian
[gmx-users] protein-SWCNT md simulation Atila Petrosian
[gmx-users] Re: question about fftw3 in gromacs 4.6 installation Szilárd Páll
[gmx-users] Re: question about fftw3 in gromacs 4.6 installation Szilárd Páll
[gmx-users] Re: question about fftw3 in gromacs 4.6 installation Szilárd Páll
[gmx-users] Re: question about fftw3 in gromacs 4.6 installation Szilárd Páll
[gmx-users] compiling on different architecture than the compute nodes architecture Szilárd Páll
[gmx-users] problems for GPU simulations Szilárd Páll
[gmx-users] problems for GPU simulations Szilárd Páll
[gmx-users] 4.6 seems improved the efficiency Szilárd Páll
[gmx-users] Gromacs 4.6 Installation under Cygwin Szilárd Páll
[gmx-users] Re: Gromacs 4.6 Installation under Cygwin Szilárd Páll
[gmx-users] Re: Gromacs 4.6 Installation under Cygwin Szilárd Páll
[gmx-users] Re: Gromacs 4.6 Installation under Cygwin Szilárd Páll
[gmx-users] GROMACS4.6 on Intel MIC Szilárd Páll
[gmx-users] Problem with OpenMP+MPI Szilárd Páll
[gmx-users] Gromacs 4.6 crashes w/AVX acceleration on cygwin Szilárd Páll
[gmx-users] Gromacs 4.6 crashes w/AVX acceleration on cygwin Szilárd Páll
[gmx-users] npt error Rajalakshmi.C
[gmx-users] number denisty calculation Rajalakshmi.C
[gmx-users] scattering vector analysis Rajalakshmi.C
[gmx-users] radial distribution analysis-sq option Rajalakshmi.C
[gmx-users] vaccum simulation error Rajalakshmi.C
[gmx-users] Lipid topologies generated by ATB Venkat Reddy
[gmx-users] Gromos43A1-S3 lipid parameters Venkat Reddy
[gmx-users] Run parameters definition Sabine Reisser
[gmx-users] ATP all-atom FF in GROMACS (CHARMM36?) Bryan Roessler
[gmx-users] Problem with g_rdf Thomas Schlesier
[gmx-users] Problem with g_rdf Thomas Schlesier
[gmx-users] Problem with g_rdf Thomas Schlesier
[gmx-users] Problems with divalent cations Thomas Schlesier
[gmx-users] grimaces 4.6 installation error Roland Schulz
[gmx-users] gromacs 4.6 installation error Roland Schulz
[gmx-users] MPI oversubscription Roland Schulz
[gmx-users] MPI oversubscription Roland Schulz
[gmx-users] MPI oversubscription Roland Schulz
[gmx-users] configure gromacs 4.6 Roland Schulz
[gmx-users] Diagonalizing matrix (g_covar) SeokYun123
[gmx-users] Re: Diagonalizing matrix (g_covar) SeokYun123
[gmx-users] Protein unfolded after COM pulling Yun Shi
[gmx-users] Protein unfolded after COM pulling Yun Shi
[gmx-users] Many energygrps to output Yun Shi
[gmx-users] Many energygrps to output Yun Shi
[gmx-users] Switch box type Yun Shi
[gmx-users] Distance for window spacing in US? Yun Shi
[gmx-users] Distance for window spacing in US? Yun Shi
[gmx-users] Distance for window spacing in US? Yun Shi
[gmx-users] gbsa.itp for amber ff Yun Shi
[gmx-users] Why not PBC for implicit solvent? Yun Shi
[gmx-users] error in running command Arunima Shilpi
[gmx-users] Expanded Ensemble and Gromacs 4.6 Michael Shirts
[gmx-users] The time for the temperature and pressure coupling Michael Shirts
[gmx-users] The time for the temperature and pressure coupling Michael Shirts
[gmx-users] g_bar for larger systems (protein-protein interaction) Michael Shirts
[gmx-users] CMAP and Free Energy Michael Shirts
[gmx-users] Gromacs 4.6 crushes in PBS queue system Alexey Shvetsov
[gmx-users] g_bar for larger systems (protein-protein interaction) Ricardo Soares
[gmx-users] Error in BlueGene Ricardo O. S. Soares
[gmx-users] g_bar for larger systems (protein-protein interaction) Ricardo O. S. Soares
[gmx-users] get the center of a cluster using gromacs David van der Spoel
[gmx-users] Water models and diffusion coefficient David van der Spoel
[gmx-users] Re: Water models and diffusion coefficient David van der Spoel
[gmx-users] Whether CHARMM force field in GROMACS is different from that in CHARMM commercial package David van der Spoel
[gmx-users] Parametrization of Arsenic David van der Spoel
[gmx-users] ions.itp file for polarized ions David van der Spoel
[gmx-users] Is gromacs4.6 incompatible with some old tpr files? David van der Spoel
[gmx-users] Command line to obtain multiple eigenvectors Ashalatha Sreshty
[gmx-users] Error- Simulation box resizes during mdrun Bharath K. Srikanth
[gmx-users] Re: Error- Simulation box resizes during mdrun Bharath K. Srikanth
[gmx-users] Re: Re: Error- Simulation box resizes during mdrun Bharath K. Srikanth
[gmx-users] Dynamics of the salt-bridges James Starlight
[gmx-users] Dynamics of the salt-bridges James Starlight
[gmx-users] Dynamics of the salt-bridges James Starlight
[gmx-users] Projection of the trajectory onto conformational coordinates James Starlight
[gmx-users] Dynamics of the salt-bridges James Starlight
[gmx-users] protein-ligand interactions in charmm force field James Starlight
[gmx-users] Re: protein-ligand interactions in charmm force field James Starlight
[gmx-users] problems for GPU simulations James Starlight
[gmx-users] Re: protein-ligand interactions in charmm force field James Starlight
[gmx-users] problems for GPU simulations James Starlight
[gmx-users] Restarting simulation James Starlight
[gmx-users] Reference structure for PCA. James Starlight
[gmx-users] on the ussage of SD1 integrator James Starlight
[gmx-users] Resuming of the trajectory calculation James Starlight
[gmx-users] Resuming of the trajectory calculation James Starlight
[gmx-users] Resuming of the trajectory calculation James Starlight
[gmx-users] analysis of the PCA projections James Starlight
[gmx-users] problems with G_membed James Starlight
[gmx-users] Pulling and g_wham - Two analysis problems Steinbrecher, Thomas (IBG)
[gmx-users] help Sjøli Stian
[gmx-users] How to analysis 10 ns from 20 ns simulation Naga Sundar
[gmx-users] Stopping protein jumping inside box Naga Sundar
[gmx-users] Distance restraints Divya Sunil
[gmx-users] Number of atoms is very high Divya Sunil
[gmx-users] Number of atoms is very high Divya Sunil
[gmx-users] Number of atoms is very high Divya Sunil
[gmx-users] Water models and diffusion coefficient Suzen, Mehmet
[gmx-users] installation David Sáez
[gmx-users] installation David Sáez
[gmx-users] installation David Sáez
[gmx-users] installation David Sáez
[gmx-users] Re: Aspartate at high pH Valentina
[gmx-users] Re: Error: Atoms in the .top are not numbered consecutively Valentina
[gmx-users] Error in BlueGene Cintia C. Vequi-Suplicy
[gmx-users] Error in BlueGene Cintia C. Vequi-Suplicy
[gmx-users] Error in BlueGene Cintia C. Vequi-Suplicy
[gmx-users] Error in BlueGene Cintia C. Vequi-Suplicy
[gmx-users] Gromacs 4.6 Installation under Cygwin Mirco Wahab
[gmx-users] Re: Gromacs 4.6 Installation under Cygwin Mirco Wahab
[gmx-users] Gromacs 4.6 crashes w/AVX acceleration on cygwin Mirco Wahab
[gmx-users] Is gromacs4.6 incompatible with some old tpr files? Daniel Wang
[gmx-users] editconf tool Dallas Warren
[gmx-users] Superimposed trajectory Tsjerk Wassenaar
[gmx-users] calculate the size of protein Tsjerk Wassenaar
[gmx-users] Diffusion beyond periodic boundary Tsjerk Wassenaar
[gmx-users] Diffusion beyond periodic boundary Tsjerk Wassenaar
[gmx-users] Reference structure for PCA. Tsjerk Wassenaar
[gmx-users] Re: gmx-users Digest, Vol 106, Issue 52 Tsjerk Wassenaar
[gmx-users] Re: Reference structure for PCA. Tsjerk Wassenaar
[gmx-users] Re: Reference structure for PCA. Tsjerk Wassenaar
[gmx-users] Aspartate at high pH Tsjerk Wassenaar
[gmx-users] calculate the size of protein Tsjerk Wassenaar
[gmx-users] Diagonalizing matrix (g_covar) Tsjerk Wassenaar
[gmx-users] Re: Diagonalizing matrix (g_covar) Tsjerk Wassenaar
[gmx-users] virtual sites in reference structure Tsjerk Wassenaar
[gmx-users] virtual sites in reference structure Tsjerk Wassenaar
[gmx-users] RMSF: protein flexibility Tsjerk Wassenaar
[gmx-users] Re: RMSF: protein flexibility Tsjerk Wassenaar
[gmx-users] regarding the cosine content analysis Tsjerk Wassenaar
[gmx-users] regarding the cosine content analysis Tsjerk Wassenaar
[gmx-users] regarding the cosine content analysis Tsjerk Wassenaar
[gmx-users] Building a box pure solvent with genbox for CG simulations Tsjerk Wassenaar
[gmx-users] regarding the cosine content analysis Tsjerk Wassenaar
[gmx-users] How to differenciate Decane and Dodecane with the Martini force field Tsjerk Wassenaar
[gmx-users] Number of atoms is very high Tsjerk Wassenaar
[gmx-users] Number of atoms is very high Tsjerk Wassenaar
[gmx-users] Re: question about fftw3 in gromacs 4.6 installation Tomek Wlodarski
[gmx-users] Re: question about fftw3 in gromacs 4.6 installation Tomek Wlodarski
[gmx-users] Re: question about fftw3 in gromacs 4.6 installation Tomek Wlodarski
[gmx-users] Re: question about fftw3 in gromacs 4.6 installation Tomek Wlodarski
[gmx-users] Gromacs 4.6 crushes in PBS queue system Tomek Wlodarski
[gmx-users] Gromacs 4.6 crushes in PBS queue system Tomek Wlodarski
[gmx-users] Gromacs 4.6 crushes in PBS queue system Tomek Wlodarski
[gmx-users] g_chi and J coupling Tomek Wlodarski
[gmx-users] analysis of the PCA projections Austin B. Yongye
[gmx-users] reduced units Pengzhi Zhang
[gmx-users] reduced units Pengzhi Zhang
[gmx-users] reduced units Pengzhi Zhang
[gmx-users] reduced units Pengzhi Zhang
[gmx-users] Derive the heme charge Rui Zhang
[gmx-users] Re: Derive the heme charge Rui Zhang
[gmx-users] Re: Derive the heme charge Rui Zhang
[gmx-users] Simulation problem Jernej Zidar
[gmx-users] Differing data estimates between Gromacs versions - why? Jernej Zidar
[gmx-users] Differing data estimates between Gromacs versions - why? Jernej Zidar
[gmx-users] Statistical uncertainty in gromacs Matthew Zwier
[gmx-users] Fw:some waters in active site of receptor aixintiankong
[gmx-users] some waters in active site of receptor aixintiankong
[gmx-users] PMF parisa amani
[gmx-users] average electrostatic field on deuterium atoms during simulation of D2O biki
[gmx-users] average electric field on hydrogen/deuterium as a function of time from MD of water/D2O biki
[gmx-users] confusion about pdb file and coordinate.xvg file biki
[gmx-users] confusion about pdb file and coordinate.xvg file biki
[gmx-users] Re: confusion about pdb file and coordinate.xvg file biki
[gmx-users] Occupancy for a distance cut off ram bio
[gmx-users] Occupancy for a distance cut off ram bio
[gmx-users] Occupancy for a distance cut off ram bio
[gmx-users] pds files without bond information cdo
[gmx-users] Dummy/ghost atom - regd ramesh cheerla
[gmx-users] dummy atom - regd ramesh cheerla
[gmx-users] dummy atom - regd ramesh cheerla
[gmx-users] dummy atom - regd ramesh cheerla
[gmx-users] dummy atom - regd ramesh cheerla
[gmx-users] Re: MM-GB/SA analysis in Gromacs davidloiret
[gmx-users] Re: question about fftw3 in gromacs 4.6 installation didymos
[gmx-users] coordination number per residue benrezkallah djamila
[gmx-users] additional bond description (isopeptide bond) between two chains durdagis
[gmx-users] Re: additional bond description (isopeptide bond) between two chains durdagis
[gmx-users] Re: what do Coul-SR, LJ-SR, Coul-14 and LJ-14 mean in g_energy escajarro
[gmx-users] Whether CHARMM force field in GROMACS is different from that in CHARMM commercial package fayaz
[gmx-users] comm-grps fciocco
[gmx-users] Can not stop center of mass: maybe 2dimensional system philip han
[gmx-users] Reference structure for PCA. baptista at itqb.unl.pt
[gmx-users] Problem with OpenMP+MPI jesmin jahan
[gmx-users] Problem with OpenMP+MPI jesmin jahan
[gmx-users] Problem with OpenMP+MPI jesmin jahan
[gmx-users] Problem with OpenMP+MPI jesmin jahan
[gmx-users] Problem with OpenMP+MPI jesmin jahan
[gmx-users] Problem with OpenMP+MPI jesmin jahan
[gmx-users] Problem with OpenMP+MPI jesmin jahan
[gmx-users] Ethanolamine force-field parameters missing in charmm27.ff jneeraj
[gmx-users] ligand topology error az kalsom
[gmx-users] atb topology files az kalsom
[gmx-users] acpype az kalsom
[gmx-users] error in editconf az kalsom
[gmx-users] gromacs-4.6.tar.gz installation question jeela keel
[gmx-users] Re: gromacs-4.6.tar.gz installation question jeela keel
[gmx-users] configure gromacs 4.6 jeela keel
[gmx-users] configure gromacs 4.6 jeela keel
[gmx-users] rtp topology file for ligand amna khan
[gmx-users] rtp topology file for ligand amna khan
[gmx-users] rtp topology file for ligand amna khan
[gmx-users] NO velocities for ligand amna khan
[gmx-users] Random segmentation faults santhu kumar
[gmx-users] Re: Water models and diffusion coefficient learnmd
[gmx-users] Re: Water models and diffusion coefficient learnmd
[gmx-users] Re: Water models and diffusion coefficient learnmd
[gmx-users] Re: MM-GB/SA analysis in Gromacs leonines
[gmx-users] hi yuemin liu
[gmx-users] documentation, GPU, 4.6-manual michael.b
[gmx-users] Reference structure for PCA. vivek modi
[gmx-users] Re: Reference structure for PCA. vivek modi
[gmx-users] Re: gmx-users Digest, Vol 106, Issue 52 vivek modi
[gmx-users] Re: Reference structure for PCA. vivek modi
[gmx-users] RE: Stopping protein jumping inside box? vivek modi
[gmx-users] calculate the size of protein hamid mosaddeghi
[gmx-users] MM-GB/SA analysis in Gromacs Ankita naithani
[gmx-users] MD simulation of protein-protein complex shahid nayeem
[gmx-users] cmaptypes format francesco oteri
[gmx-users] cmaptypes format francesco oteri
[gmx-users] Spectrum reproduction francesco oteri
[gmx-users] Implementation of CHARMM setup in GROMACS francesco oteri
[gmx-users] Implementation of CHARMM setup in GROMACS francesco oteri
[gmx-users] Implementation of CHARMM setup in GROMACS francesco oteri
[gmx-users] Implementation of CHARMM setup in GROMACS francesco oteri
[gmx-users] Implementation of CHARMM setup in GROMACS francesco oteri
[gmx-users] CMAP and Free Energy francesco oteri
[gmx-users] CMAP and Free Energy francesco oteri
[gmx-users] Re: vaccum simulation error raji
[gmx-users] number of coordinates in coordinate file (system.gro, 10019) does not match topology (topol.top, 17093) swati rana
[gmx-users] number of coordinates in coordinate file (system.gro, 10019) does not match topology (topol.top, 17093) swati rana
[gmx-users] GROMOS54A8 parameters in GROMACS format lloyd riggs
[gmx-users] About the Diffusion of Water Molecules vidhya sankar
[gmx-users] About Usage of Restraint vidhya sankar
[gmx-users] About Index Files vidhya sankar
[gmx-users] Aout Restraint on Water oxygen atoms vidhya sankar
[gmx-users] error in md.log files vidhya sankar
[gmx-users] About Restraint -NPT Equlibration vidhya sankar
[gmx-users] About Restraint on Water During NPT vidhya sankar
[gmx-users] About Restraint on Water During NPT vidhya sankar
[gmx-users] About intial DPPC Pdb vidhya sankar
[gmx-users] Water mediated H-bonds neeru sharma
[gmx-users] Re: gmx-users Digest, Vol 106, Issue 62 neeru sharma
[gmx-users] Error Esitmation of replicates ravi sharma
[gmx-users] RMSF: protein flexibility vandna sharma
[gmx-users] Re: RMSF: protein flexibility vandna sharma
[gmx-users] Extracting the timestep value from topology and/or trajectory files shavit
[gmx-users] Re: Extracting bond information from topol.tpr file using template.c shavit
[gmx-users] Re: Extracting the timestep value from topology and/or trajectory files shavit
[gmx-users] Re: Extracting the timestep value from topology and/or trajectory files shavit
[gmx-users] Regarding manual velocity generation in simulation bipin singh
[gmx-users] Reference structure for PCA. bipin singh
[gmx-users] MDP settings for No Temperature Coupling bipin singh
[gmx-users] rotatational diffusion Bala subramanian
[gmx-users] Gromacs 4.6 Installation under Cygwin toma0052 at umn.edu
[gmx-users] Re: Gromacs 4.6 Installation under Cygwin toma0052 at umn.edu
[gmx-users] Re: Gromacs 4.6 Installation under Cygwin toma0052 at umn.edu
[gmx-users] Re: Gromacs 4.6 Installation under Cygwin toma0052 at umn.edu
[gmx-users] mdrun WARING and crash L.Liu at utwente.nl
[gmx-users] mdrun WARING and crash L.Liu at utwente.nl
[gmx-users] mdrun WARING and crash L.Liu at utwente.nl
[gmx-users] Re: Adsorption layer of water molecules ypca
[gmx-users] Re: Adsorption layer of water molecules ypca
[gmx-users] Re: Adsorption layer of water molecules ypca
[gmx-users] Re: Adsorption layer of water molecules ypca
[gmx-users] Re: Reference structure for PCA. Ahmet yıldırım
[gmx-users] virtual sites in reference structure Ahmet yıldırım
[gmx-users] the meaning of the dummy atom Ahmet yıldırım
[gmx-users] virtual sites in reference structure Ahmet yıldırım
[gmx-users] virtual sites in reference structure Ahmet yıldırım
[gmx-users] regarding the cosine content analysis Ahmet yıldırım
[gmx-users] Re: regarding the cosine content analysis Ahmet yıldırım
[gmx-users] regarding the cosine content analysis Ahmet yıldırım
[gmx-users] regarding the cosine content analysis Ahmet yıldırım
[gmx-users] wrong bonded information in .top/.rtp file produced by g_x2top zhhxu
[gmx-users] Need advice on appending aa residues to the sequence zugunder
[gmx-users] Extracting the last frame of simulation into PDB zugunder
[gmx-users] Re: Extracting the last frame of simulation into PDB zugunder
[gmx-users] Can not open file: traj.xtc Linus Östberg
[gmx-users] Implicit solvent Алексей Раевский
[gmx-users] tpr format 何斌
[gmx-users] RNA MD 김현식
[gmx-users] Stopping protein jumping inside box 라지브간디
[gmx-users] RE:gmx-users Digest, Vol 106, Issue 69 라지브간디
[gmx-users] RE: Stopping protein jumping inside box? 라지브간디
[gmx-users] RE:Stopping protein jumping inside box? 라지브간디
[gmx-users] Using double ndx as input ? 라지브간디
[gmx-users] Changing the non-bonded interaction and charges? 라지브간디
[gmx-users] There was 1 error in input file(s) 라지브간디
[gmx-users] Dihedral angel 라지브간디
[gmx-users] lennard jones 6-12 value setting 라지브간디
[gmx-users] lennard jones 6-12 value changing??? 라지브간디

Last message date: Thu Feb 28 20:28:43 CET 2013
Archived on: Thu Nov 14 12:13:55 CET 2013

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