March 2013 Archives by author

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Starting: Fri Mar 1 01:55:32 CET 2013
Ending: Sun Mar 31 23:37:08 CEST 2013
Messages: 709

[gmx-users] GROMACS Constraints 256B
[gmx-users] Installation Problems with Gromacs4.6 Mark Abraham
[gmx-users] Re: gInstallation Problems with Gromacs4.6 Mark Abraham
[gmx-users] Thread affinity setting failed Mark Abraham
[gmx-users] Re: gInstallation Problems with Gromacs4.6 Mark Abraham
[gmx-users] Shifting in Verlet cut-off schemes? Mark Abraham
[gmx-users] Re: gInstallation Problems with Gromacs4.6 Mark Abraham
[gmx-users] Errors in compiling gromacs 4.5.6 Mark Abraham
[gmx-users] Error when extending simulation Mark Abraham
[gmx-users] GROMACS 4.6.1 released Mark Abraham
[gmx-users] GROMACS 4.6.1 released Mark Abraham
[gmx-users] Performance of 4.6.1 vs. 4.5.5 Mark Abraham
[gmx-users] Gromacs with Intel Xeon Phi coprocessors ? Mark Abraham
[gmx-users] query for gromacs-4.5.4 Mark Abraham
[gmx-users] query for gromacs-4.5.4 Mark Abraham
[gmx-users] setting the gromacs 4.6.1 path Mark Abraham
[gmx-users] setting the gromacs 4.6.1 path Mark Abraham
[gmx-users] Error: invalid initializer, though GCC version 2006 Mark Abraham
[gmx-users] REMD temperature spacing error Mark Abraham
[gmx-users] REMD temperature spacing error Mark Abraham
[gmx-users] REMD temperature spacing error Mark Abraham
[gmx-users] Gromacs-4.6 installation on cygwin problem Mark Abraham
[gmx-users] No default Proper Dih. types, U-B types and Bond types error??? Mark Abraham
[gmx-users] query for gromacs-4.5.4 Mark Abraham
[gmx-users] High Temperatures in NVT Mark Abraham
[gmx-users] implicit solvation Mark Abraham
[gmx-users] High Temperatures in NVT Mark Abraham
[gmx-users] Error Quick and Dirty installation Mark Abraham
[gmx-users] Treating electrostatics and van der Waals interactions differently Mark Abraham
Fwd: Fw: Fwd: [gmx-users] position restraints Mark Abraham
[gmx-users] Timesteps don't match Mark Abraham
[gmx-users] Parallelization performance Mark Abraham
[gmx-users] replica exchange data in cpt file Mark Abraham
Fwd: Fw: Fwd: [gmx-users] position restraints Mark Abraham
[gmx-users] a plot technique question Mark Abraham
[gmx-users] help with chromophore of a GFP Mark Abraham
[gmx-users] help with chromophore of a GFP Mark Abraham
[gmx-users] Installing GROMACS4.6.1 on Intel MIC Mark Abraham
[gmx-users] Re: Re: help with chromophore of a GFP Mark Abraham
[gmx-users] Error in REMD Mark Abraham
[gmx-users] how can we obtain replicated trajectory? Mark Abraham
[gmx-users] how can we obtain replicated trajectory? Mark Abraham
[gmx-users] define statement in mdp file Mark Abraham
[gmx-users] A problem of adding new bond parameters Mark Abraham
[gmx-users] Format of .trr file Mark Abraham
[gmx-users] Re: gro does not match top Mark Abraham
[gmx-users] Format of .trr file Mark Abraham
[gmx-users] Is there any fundamental difference between the output of serial, gpu and parallel gromacs run Mark Abraham
[gmx-users] Re: Re: help with chromophore of a GFP Mark Abraham
[gmx-users] compilation of gromacs-4.5.4 with fftw-3.3 for double precision versition Mark Abraham
[gmx-users] renumbering residue numbers for version 4.0.2 Mark Abraham
[gmx-users] chiller failure leads to truncated .cpt and _prev.cpt files using gromacs 4.6.1 Mark Abraham
[gmx-users] renumbering residue numbers for version 4.0.2 Mark Abraham
[gmx-users] Installation Problems with Gromacs4.6 Abhishek Acharya
[gmx-users] Re: gInstallation Problems with Gromacs4.6 Abhishek Acharya
[gmx-users] Re: gInstallation Problems with Gromacs4.6 Abhishek Acharya
[gmx-users] Re: gInstallation Problems with Gromacs4.6 Abhishek Acharya
[gmx-users] High Temperatures in NVT Abhishek Acharya
[gmx-users] High Temperatures in NVT Abhishek Acharya
[gmx-users] Making composite box in gromacs Abhinav Agrawal
[gmx-users] Re: gmx-users Digest, Vol 107, Issue 133 Abhinav Agrawal
[gmx-users] Re: BAR histogram results Sonia Aguilera
[gmx-users] Parallelization performance Sonia Aguilera
[gmx-users] GPU version of GROMACS 4.6 in MacOS cluster Albert
[gmx-users] GROMACS 4.6.1 released Albert
[gmx-users] a plot technique question Albert
[gmx-users] how can we obtain replicated trajectory? Albert
[gmx-users] how can we obtain replicated trajectory? Albert
[gmx-users] lipid-SPC/SPCE interactions in lipid.itp (Tieleman website) Facundo Ciocco Aloia
[gmx-users] Reg: Validation of Protein-Protein Interaction through simulation Amit
[gmx-users] Re: Reg: Validation of Protein-Protein Interaction through simulation Amit
[gmx-users] Installing GROMACS4.6.1 on Intel MIC Anirban
[gmx-users] position restraints Shima Arasteh
Fw: Fwd: [gmx-users] position restraints Shima Arasteh
Fwd: Fw: Fwd: [gmx-users] position restraints Shima Arasteh
Fwd: Fw: Fwd: [gmx-users] position restraints Shima Arasteh
Fwd: Fw: Fwd: [gmx-users] position restraints Shima Arasteh
Fwd: Fw: Fwd: [gmx-users] position restraints Shima Arasteh
Fwd: Fw: Fwd: [gmx-users] position restraints Shima Arasteh
Fwd: Fw: Fwd: [gmx-users] position restraints Shima Arasteh
Fwd: Fw: Fwd: [gmx-users] position restraints Shima Arasteh
Fwd: Fw: Fwd: [gmx-users] position restraints Shima Arasteh
Fw: Fwd: [gmx-users] position restraints Shima Arasteh
Fw: Fwd: [gmx-users] position restraints Shima Arasteh
[gmx-users] Top file modification Shima Arasteh
[gmx-users] Top file modification Shima Arasteh
[gmx-users] Top file modification Shima Arasteh
[gmx-users] Function of dihedrals in top file Shima Arasteh
[gmx-users] Function of dihedrals in top file Shima Arasteh
[gmx-users] Top file modification Shima Arasteh
[gmx-users] T-Coupling groups in NVT Shima Arasteh
[gmx-users] T-Coupling groups in NVT Shima Arasteh
[gmx-users] atom numbers in top file Shima Arasteh
[gmx-users] define statement in mdp file Shima Arasteh
[gmx-users] define statement in mdp file Shima Arasteh
[gmx-users] gro does not match top Shima Arasteh
[gmx-users] Re: gro does not match top Shima Arasteh
[gmx-users] Re: gro does not match top Shima Arasteh
[gmx-users] position restraints Shima Arasteh
[gmx-users] position restraints Shima Arasteh
[gmx-users] position restraints Shima Arasteh
[gmx-users] position restraints Shima Arasteh
[gmx-users] position restraints Shima Arasteh
[gmx-users] position restraints Shima Arasteh
[gmx-users] position restraints Shima Arasteh
[gmx-users] position restraints Shima Arasteh
[gmx-users] position restraints Shima Arasteh
Fw: [gmx-users] position restraints Shima Arasteh
Fw: [gmx-users] position restraints Shima Arasteh
[gmx-users] Inactivate position restraint Shima Arasteh
[gmx-users] reg binding free energy Vishwambhar Bhandare
[gmx-users] scaling factor for rna/dna Vishwambhar Bhandare
[gmx-users] covalent binding- Improper Dih Emanuel Birru
[gmx-users] RE: RE: covalent binding- Improper Dih (Emanuel Birru) Emanuel Birru
[gmx-users] number of coordinates in coordinate file (system.gro, 10019) does not match topology (topol.top, 17093) Emanuel Birru
[gmx-users] number of coordinates in coordinate file (system.gro, 10019) does not match topology (topol.top, 17093) Emanuel Birru
[gmx-users] How to specify water molecules number added to box? Emanuel Birru
[gmx-users] (no subject) Emanuel Birru
[gmx-users] (no subject) Emanuel Birru
[gmx-users] GROMACS 4.6.1 released Debasmita Biswal
[gmx-users] Virtual sites setting Broadbent, Richard
[gmx-users] virtusal site setting Broadbent, Richard
[gmx-users] Re: Simualtion blows up with Verlet cutoff scheme Bu
[gmx-users] MD in Vacuum Lara Bunte
[gmx-users] Re: electron desnity Dr. Vitaly Chaban
[gmx-users] Re: Born-Mayer-Huggins type pair potential Dr. Vitaly Chaban
[gmx-users] Re: memory excess error of Tip4p/Ice model Dr. Vitaly Chaban
[gmx-users] Re: Atoms are fused after inserting in membrane Dr. Vitaly Chaban
[gmx-users] Re: diffusion constant level off Dr. Vitaly Chaban
[gmx-users] Re: diffusion constant level off Dr. Vitaly Chaban
[gmx-users] RE: diffusion constant level off Dr. Vitaly Chaban
[gmx-users] RE: diffusion constant level off Dr. Vitaly Chaban
[gmx-users] Re: density profile Dr. Vitaly Chaban
[gmx-users] Re: density profile Dr. Vitaly Chaban
[gmx-users] Handy insertion of multiatomic particles Dr. Vitaly Chaban
[gmx-users] Handy insertion of multiatomic particles Dr. Vitaly Chaban
[gmx-users] query for gromacs-4.5.4 Chaitali Chandratre
[gmx-users] query for gromacs-4.5.4 Chaitali Chandratre
[gmx-users] query for gromacs-4.5.4 Chaitali Chandratre
[gmx-users] query for gromacs-4.5.4 Chaitali Chandratre
[gmx-users] How to simulate pure methane system? Liu Chanjuan
[gmx-users] no CUDA-capable device is detected Chandan Choudhury
[gmx-users] no CUDA-capable device is detected Chandan Choudhury
[gmx-users] no CUDA-capable device is detected Chandan Choudhury
[gmx-users] no CUDA-capable device is detected Chandan Choudhury
[gmx-users] cuda gpu status on mdrun Quentin Delettre
[gmx-users] Special bonds with terminal residue Baptiste Demoulin
[gmx-users] Use dihedraltype 4 to allow several multiplicity terms Baptiste Demoulin
[gmx-users] Special bonds with terminal residue Baptiste Demoulin
[gmx-users] removing rotational and translational motion (holonomic contraint) Evelyne Deplazes
[gmx-users] g_density fails after calculating for the last snapshot Rajat Desikan
[gmx-users] Re: g_density fails after calculating for the last snapshot Rajat Desikan
[gmx-users] G54a7 compatibility with G53a6? Rajat Desikan
[gmx-users] Atoms are fused after inserting in membrane Shine Devaraj
AW: AW: AW: AW: AW: AW: AW: [gmx-users] g_current Nilesh Dhumal
AW: AW: AW: AW: AW: AW: AW: [gmx-users] g_current Nilesh Dhumal
AW: AW: AW: AW: AW: AW: AW: [gmx-users] g_current Florian Dommert
AW: AW: AW: AW: AW: AW: AW: AW: [gmx-users] g_current Florian Dommert
[gmx-users] Error during grompp run Kshatresh Dutta Dubey
[gmx-users] order of atom indices regarding proper dihedrals Vedat Durmaz
[gmx-users] TOP file question Peter Eastman
[gmx-users] TOP file question Peter Eastman
[gmx-users] TOP file question Peter Eastman
[gmx-users] TOP file question Peter Eastman
[gmx-users] TOP file question Peter Eastman
[gmx-users] TOP file question Peter Eastman
[gmx-users] surface tension-density profile Elisabeth
[gmx-users] semi isotropic settings Elisabeth
[gmx-users] semi isotropic settings Elisabeth
[gmx-users] density profile Elisabeth
[gmx-users] density profile Elisabeth
[gmx-users] density profile Elisabeth
[gmx-users] Re: density profile Elisabeth
[gmx-users] Preparation protein-ligand complex Thomas Evangelidis
[gmx-users] Preparation protein-ligand complex Thomas Evangelidis
[gmx-users] mpirun: cannot open .tpr file Ewaru
[gmx-users] Re: Output for rmsd and radius of gyration doubts Ewaru
[gmx-users] Re: Output for rmsd and radius of gyration doubts Ewaru
[gmx-users] Re: Output for rmsd and radius of gyration doubts Ewaru
[gmx-users] trjconv centre protein Ewaru
[gmx-users] Re: trjconv centre protein Ewaru
[gmx-users] Re: trjconv centre protein Ewaru
[gmx-users] DSSP Installation Error Amjad Farooq
[gmx-users] Preparation protein-ligand complex Felipe Pineda, PhD
[gmx-users] do_dssp Miguel Ángel Mompeán García
[gmx-users] do_dssp with 4.6 Miguel Ángel Mompeán García
[gmx-users] do_dssp Miguel Ángel Mompeán García
[gmx-users] do_dssp Miguel Ángel Mompeán García
[gmx-users] X particles communicated to PME node Y are more ... Miguel Ángel Mompeán García
[gmx-users] X particles communicated to PME node Y are more ... Miguel Ángel Mompeán García
[gmx-users] X particles communicated to PME node Y are more ... Miguel Ángel Mompeán García
[gmx-users] X particles communicated to PME node Y are more ... Miguel Ángel Mompeán García
[gmx-users] combine two gro files Nur Syafiqah Abdul Ghani
[gmx-users] interaction with metal Nur Syafiqah Abdul Ghani
[gmx-users] ORCA/Gromacs, run with queue system Andrey V Golovin
[gmx-users] Re: Problem building Gromacs-4.5.5 on BlueGene/Q Jeff Hammond
[gmx-users] Re: [gmx-developers] Gromacs 4.6.1 ATLAS/CUDA detection problems... Berk Hess
[gmx-users] Re: [gmx-developers] Gromacs 4.6.1 ATLAS/CUDA detection problems... Berk Hess
[gmx-users] chiller failure leads to truncated .cpt and _prev.cpt files using gromacs 4.6.1 Berk Hess
[gmx-users] no CUDA-capable device is detected Berk Hess
[gmx-users] no CUDA-capable device is detected Berk Hess
[gmx-users] chiller failure leads to truncated .cpt and _prev.cpt files using gromacs 4.6.1 Berk Hess
[gmx-users] have trouble to repeat PMF with martini polarizable water model Yuan Hu
[gmx-users] Error bars - g_wham Jochen Hub
[gmx-users] Re: [gmx-developers] Gromacs 4.6.1 ATLAS/CUDA detection problems... Evren Yurtesen IB
[gmx-users] Re: [gmx-developers] Gromacs 4.6.1 ATLAS/CUDA detection problems... Evren Yurtesen IB
[gmx-users] Re: [gmx-developers] Gromacs 4.6.1 ATLAS/CUDA detection problems... Evren Yurtesen IB
[gmx-users] g_cluster stopped - malloc failed Zalikha Ibrahim
[gmx-users] combine mutiple PBDs Zalikha Ibrahim
[gmx-users] Errors in compiling gromacs 4.5.6 Ekta Jain
[gmx-users] Simulated annealing problem Gaurav Jerath
[gmx-users] problem in converting coarse grained structure to fine strcture Djurre de Jong-Bruinink
[gmx-users] Error Quick and Dirty installation Juando11
[gmx-users] Re: gInstallation Problems with Gromacs4.6 Christoph Junghans
[gmx-users] Re: [gmx-developers] Gromacs 4.6.1 ATLAS/CUDA detection problems... Christoph Junghans
[gmx-users] Re: [gmx-developers] Gromacs 4.6.1 ATLAS/CUDA detection problems... Christoph Junghans
[gmx-users] Re: gromacs VERSION 4.0.7-There is no domain decomposition..... Christoph Junghans
[gmx-users] Re: gromacs VERSION 4.0.7-There is no domain Christoph Junghans
[gmx-users] Re: compilation of gromacs-4.5.4 with fftw-3.3 for double precision versition Christoph Junghans
[gmx-users] Hamiltonian replica exchange umbrella sampling with gmx 4.6 Joakim Jämbeck
[gmx-users] Re: Hamiltonian replica exchange umbrella sampling with gmx 4.6 Joakim Jämbeck
[gmx-users] Small bug with -pi in g_mindist? Jens Kahlen
[gmx-users] How to include a small organic molecule Monoj Mon Kalita
[gmx-users] invalid pairstype 180 Monoj Mon Kalita
[gmx-users] trjorder Nidhi Katyal
[gmx-users] Gromos43A1-S3 lipid parameters Kukol, Andreas
[gmx-users] (no subject) Sathish Kumar
[gmx-users] Mismatching number of PP MPI processes and GPUs per node Carsten Kutzner
[gmx-users] g_tune_pme can't be executed Carsten Kutzner
[gmx-users] Born-Mayer-Huggins type pair potential Gabriele Lanaro
[gmx-users] Re: Born-Mayer-Huggins type pair potential Gabriele Lanaro
[gmx-users] Simulating interfaces and load imbalance Gabriele Lanaro
[gmx-users] TMD using free energy code Landraille
[gmx-users] Re: TMD using free energy code Landraille
[gmx-users] Dihedral restraints in 4.6 vs 4.5.X Per Larsson
[gmx-users] Dihedral restraints in 4.6 vs 4.5.X Per Larsson
[gmx-users] message Alif M Latif
[gmx-users] Thread affinity setting failed Reid Van Lehn
[gmx-users] Thread affinity setting failed Reid Van Lehn
[gmx-users] Small bug with -pi in g_mindist? Reid Van Lehn
[gmx-users] Problems with divalent cations Justin Lemkul
[gmx-users] Fwd: Command line to obtain multiple eigenvectors Justin Lemkul
[gmx-users] removing number of sol Justin Lemkul
[gmx-users] Re:Re: wrong bonds generate by g_x2top Justin Lemkul
[gmx-users] do_dssp Justin Lemkul
[gmx-users] ERROR No default G96Angle types Justin Lemkul
[gmx-users] number of coordinates in coordinate file (system.gro, 10019) does not match topology (topol.top, 17093) Justin Lemkul
[gmx-users] mpirun: cannot open .tpr file Justin Lemkul
[gmx-users] error in energy minimzation step Justin Lemkul
[gmx-users] Switching functions for only some molecules Justin Lemkul
[gmx-users] H-D-A angle in H-bond Justin Lemkul
[gmx-users] X particles communicated to PME node Y are more ... Justin Lemkul
[gmx-users] Difference in Number of contacts through g_hbond and g_mindist Justin Lemkul
[gmx-users] Protein-ligand simulation Justin Lemkul
[gmx-users] Re: Output for rmsd and radius of gyration doubts Justin Lemkul
[gmx-users] Re: Output for rmsd and radius of gyration doubts Justin Lemkul
[gmx-users] about simulation runs Justin Lemkul
[gmx-users] g_hbond and contact Justin Lemkul
[gmx-users] g_hbond and contact Justin Lemkul
[gmx-users] about simulation runs Justin Lemkul
[gmx-users] g_hbond and contact Justin Lemkul
[gmx-users] X particles communicated to PME node Y are more ... Justin Lemkul
[gmx-users] X particles communicated to PME node Y are more ... Justin Lemkul
[gmx-users] Error when extending simulation Justin Lemkul
[gmx-users] Re: BAR histogram results Justin Lemkul
[gmx-users] lipid-SPC/SPCE interactions in lipid.itp (Tieleman website) Justin Lemkul
[gmx-users] problem with a complex cofactor Justin Lemkul
[gmx-users] query for gromacs-4.5.4 Justin Lemkul
[gmx-users] md engine detection for different force field Justin Lemkul
[gmx-users] reg binding free energy Justin Lemkul
[gmx-users] Topology of Graphite Oxide Justin Lemkul
[gmx-users] Re: RDF calculation Justin Lemkul
[gmx-users] Special bonds with terminal residue Justin Lemkul
[gmx-users] question on RDF Justin Lemkul
[gmx-users] Use dihedraltype 4 to allow several multiplicity terms Justin Lemkul
[gmx-users] electron desnity Justin Lemkul
[gmx-users] X particles communicated to PME node Y are more ... Justin Lemkul
[gmx-users] Re: Calculation of coordination number for lithium ion Justin Lemkul
[gmx-users] Re: RDF for INVACCUO simulation Justin Lemkul
[gmx-users] mdrun WARING and crash Justin Lemkul
[gmx-users] MD in Vacuum Justin Lemkul
[gmx-users] trjorder Justin Lemkul
[gmx-users] mdrun WARING and crash Justin Lemkul
[gmx-users] constant velocity pulling/Umbrella sampling Justin Lemkul
[gmx-users] bonding energy Justin Lemkul
[gmx-users] Salt bridge analysis tool Justin Lemkul
Fw: Fwd: [gmx-users] position restraints Justin Lemkul
Fwd: Fw: Fwd: [gmx-users] position restraints Justin Lemkul
Fwd: Fw: Fwd: [gmx-users] position restraints Justin Lemkul
[gmx-users] About Check point for restart Justin Lemkul
Fwd: Fw: Fwd: [gmx-users] position restraints Justin Lemkul
Fwd: Fw: Fwd: [gmx-users] position restraints Justin Lemkul
[gmx-users] How to parameterize glucose Justin Lemkul
[gmx-users] [Fwd: implicit solvation] Justin Lemkul
Fwd: Fw: Fwd: [gmx-users] position restraints Justin Lemkul
Fwd: Fw: Fwd: [gmx-users] position restraints Justin Lemkul
Fw: Fwd: [gmx-users] position restraints Justin Lemkul
Fw: Fwd: [gmx-users] position restraints Justin Lemkul
[gmx-users] topology Justin Lemkul
[gmx-users] .top file from .tpr and .xtc Justin Lemkul
[gmx-users] Problem in adding *.itp for 2 different ligands in topol .top Justin Lemkul
[gmx-users] Constrain boxsize Justin Lemkul
[gmx-users] Desired density - genbox Justin Lemkul
[gmx-users] Desired density - genbox Justin Lemkul
[gmx-users] Constrain boxsize Justin Lemkul
[gmx-users] Born-Mayer-Huggins type pair potential Justin Lemkul
[gmx-users] topology Justin Lemkul
[gmx-users] Desired density - genbox Justin Lemkul
[gmx-users] Freezing some residues in equillibrium state? Justin Lemkul
[gmx-users] simulating only few residues from whole protein] Justin Lemkul
[gmx-users] About Detrium order Parameter Justin Lemkul
[gmx-users] trjconv centre protein Justin Lemkul
[gmx-users] Re: trjconv centre protein Justin Lemkul
[gmx-users] Energy minimization failure Justin Lemkul
[gmx-users] Error during grompp run Justin Lemkul
[gmx-users] Top file modification Justin Lemkul
[gmx-users] Top file modification Justin Lemkul
[gmx-users] Function of dihedrals in top file Justin Lemkul
[gmx-users] memory excess error of Tip4p/Ice model Justin Lemkul
[gmx-users] freeze the particular residues in NPT-NVT Justin Lemkul
[gmx-users] Error during grompp run Justin Lemkul
[gmx-users] Restraining water molecule Justin Lemkul
[gmx-users] Mentioning proper and improper torsions Justin Lemkul
[gmx-users] Re: freeze the particular residues in NPT-NVT Justin Lemkul
[gmx-users] How to modify the vdw radii of some atom? Justin Lemkul
[gmx-users] help with chromophore of a GFP Justin Lemkul
[gmx-users] Restraining water molecule Justin Lemkul
[gmx-users] Re: freeze the particular residues in NPT-NVT Justin Lemkul
[gmx-users] Reg: Validation of Protein-Protein Interaction through simulation Justin Lemkul
[gmx-users] Top file modification Justin Lemkul
[gmx-users] Re: Reg: Validation of Protein-Protein Interaction through simulation Justin Lemkul
[gmx-users] Restraining water molecule Justin Lemkul
[gmx-users] T-Coupling groups in NVT Justin Lemkul
[gmx-users] help with chromophore of a GFP Justin Lemkul
[gmx-users] atom numbers in top file Justin Lemkul
[gmx-users] GROMACS Constraints Justin Lemkul
[gmx-users] help with chromophore of a GFP Justin Lemkul
[gmx-users] interaction with metal Justin Lemkul
[gmx-users] proper and improper dihedrals in topology file from other ff Justin Lemkul
[gmx-users] construct the long polymer chain Justin Lemkul
[gmx-users] proper and improper dihedrals in topology file from other ff Justin Lemkul
[gmx-users] Proper and improper from other ff? Justin Lemkul
[gmx-users] define statement in mdp file Justin Lemkul
[gmx-users] dna-simualtions with gromacs Justin Lemkul
[gmx-users] define statement in mdp file Justin Lemkul
[gmx-users] Proper and improper from other ff Justin Lemkul
[gmx-users] Re: gro does not match top Justin Lemkul
[gmx-users] (no subject) Justin Lemkul
[gmx-users] position restraints Justin Lemkul
[gmx-users] position restraints Justin Lemkul
[gmx-users] position restraints Justin Lemkul
[gmx-users] position restraints Justin Lemkul
[gmx-users] position restraints Justin Lemkul
[gmx-users] position restraints Justin Lemkul
[gmx-users] position restraints Justin Lemkul
[gmx-users] Atoms are fused after inserting in membrane Justin Lemkul
[gmx-users] position restraints Justin Lemkul
[gmx-users] About Deutrium Order Parameter Justin Lemkul
Fw: [gmx-users] position restraints Justin Lemkul
Fw: [gmx-users] position restraints Justin Lemkul
Fw: [gmx-users] position restraints Justin Lemkul
[gmx-users] chiller failure leads to truncated .cpt and _prev.cpt files using gromacs 4.6.1 Justin Lemkul
[gmx-users] calculating LJ Justin Lemkul
[gmx-users] g_cluster stopped - malloc failed Justin Lemkul
[gmx-users] compilation of gromacs-4.5.4 with fftw-3.3 for double precision versition Justin Lemkul
[gmx-users] Implicit solvent MD is not fast and not accurate. Justin Lemkul
[gmx-users] LJ values conversion Justin Lemkul
[gmx-users] Implicit solvent MD is not fast and not accurate. Justin Lemkul
[gmx-users] Re: Atoms are fused after inserting in membrane Justin Lemkul
[gmx-users] Re: Atoms are fused after inserting in membrane Justin Lemkul
[gmx-users] bond conversion between charmm and g96 Justin Lemkul
[gmx-users] retraining multiple protein ligand interactions using pull-code Justin Lemkul
[gmx-users] TOP file question Justin Lemkul
[gmx-users] retraining multiple protein ligand interactions using pull-code Justin Lemkul
[gmx-users] Re: diffusion constant level off Justin Lemkul
[gmx-users] TOP file question Justin Lemkul
[gmx-users] TOP file question Justin Lemkul
[gmx-users] Re: diffusion constant level off Justin Lemkul
[gmx-users] RE: diffusion constant level off Justin Lemkul
[gmx-users] Freezing group Justin Lemkul
[gmx-users] combine mutiple PBDs Justin Lemkul
[gmx-users] Re: combine mutiple PBDs Justin Lemkul
[gmx-users] TOP file question Justin Lemkul
[gmx-users] how to install the gromacs 4.6.1 using the intel icc and ifor Justin Lemkul
[gmx-users] semi isotropic settings Justin Lemkul
[gmx-users] semi isotropic settings Justin Lemkul
[gmx-users] Making composite box in gromacs Justin Lemkul
[gmx-users] Inactivate position restraint Justin Lemkul
[gmx-users] density profile Justin Lemkul
[gmx-users] Structure file for di atmoic molecule Justin Lemkul
[gmx-users] density profile Justin Lemkul
[gmx-users] density profile Justin Lemkul
[gmx-users] Making composite box in gromacs Justin Lemkul
[gmx-users] Handy insertion of multiatomic particles Justin Lemkul
[gmx-users] Handy insertion of multiatomic particles Justin Lemkul
[gmx-users] Umbrella sampling with large pulling distance (larger than half of the box size) DeChang Li
[gmx-users] Re: Umbrella sampling with large pulling distance (larger than half of the box size) (Thomas Schlesier) DeChang Li
[gmx-users] compilation of gromacs-4.5.4 with fftw-3.3 for double precision versition Qinghua Liao
[gmx-users] compilation of gromacs-4.5.4 with fftw-3.3 for double precision versition Qinghua Liao
[gmx-users] compilation of gromacs-4.5.4 with fftw-3.3 for double precision versition Qinghua Liao
[gmx-users] Free webinar on Gromacs-4.6 and GPUs together with Nvidia Erik Lindahl
[gmx-users] Invitation to connect on LinkedIn Ramachandran Gnanasekaran via LinkedIn
[gmx-users] T-Coupling groups in NVT Gunther Lukat
[gmx-users] g_hbond and contact Kavyashree M
[gmx-users] g_hbond and contact Kavyashree M
[gmx-users] g_hbond and contact Kavyashree M
[gmx-users] g_hbond and contact Kavyashree M
[gmx-users] g_hbond and contact Kavyashree M
[gmx-users] g_hbond and contact Kavyashree M
[gmx-users] query regarding mk_angndx Kavyashree M
[gmx-users] query regarding mk_angndx Kavyashree M
[gmx-users] Hydrogen bonding differences Kavyashree M
[gmx-users] Hydrogen bonding differences Kavyashree M
[gmx-users] Hydrogen bonding differences Kavyashree M
[gmx-users] Hydrophobic contact cut-off Kavyashree M
[gmx-users] Free energy landscape by g_sham Kavyashree M
[gmx-users] Free energy landscape by g_sham Kavyashree M
[gmx-users] PMF and jacobian correction Sanku M
[gmx-users] help with chromophore of a GFP Anna MARABOTTI
[gmx-users] help with chromophore of a GFP Anna MARABOTTI
[gmx-users] Re: Re: help with chromophore of a GFP Anna MARABOTTI
[gmx-users] Re: Re: help with chromophore of a GFP Anna MARABOTTI
[gmx-users] REMD temperature spacing error Nikunj Maheshwari
[gmx-users] REMD temperature spacing error Nikunj Maheshwari
[gmx-users] REMD temperature spacing error Nikunj Maheshwari
[gmx-users] Error in REMD Nikunj Maheshwari
[gmx-users] problem with a complex cofactor Anna Marabotti
[gmx-users] Re: Re: problem with a complex cofactor Anna Marabotti
[gmx-users] help with chromophore of a GFP Anna Marabotti
[gmx-users] do_dssp Erik Marklund
[gmx-users] removing number of sol Erik Marklund
[gmx-users] do_dssp Erik Marklund
[gmx-users] removing number of sol Erik Marklund
[gmx-users] removing number of sol Erik Marklund
[gmx-users] removing number of sol Erik Marklund
[gmx-users] do_dssp Erik Marklund
[gmx-users] do_dssp Erik Marklund
[gmx-users] removing number of sol Erik Marklund
[gmx-users] Difference in Number of contacts through g_hbond and g_mindist Erik Marklund
[gmx-users] Time-Dependent Electric Field Erik Marklund
[gmx-users] g_hbond and contact Erik Marklund
[gmx-users] g_hbond and contact Erik Marklund
[gmx-users] reg binding free energy Erik Marklund
[gmx-users] MD in Vacuum Erik Marklund
[gmx-users] position restraints Erik Marklund
[gmx-users] template parallelization Erik Marklund
[gmx-users] Re: template parallelization Erik Marklund
[gmx-users] pull code - constraint pulling - forces are zeros Erik Marklund
[gmx-users] Freezing some residues in equillibrium state? Erik Marklund
[gmx-users] Hydrogen bonding differences Erik Marklund
[gmx-users] Hydrogen bonding differences Erik Marklund
[gmx-users] scaling factor for rna/dna Erik Marklund
[gmx-users] memory excess error of Tip4p/Ice model Kenji Mochizuki
[gmx-users] error in gromacs 4.0.7-Source code file: domdec.c, line: 5888 Hamid Mosaddeghi
[gmx-users] Re: gromacs VERSION 4.0.7-There is no domain decomposition..... Hamid Mosaddeghi
[gmx-users] Structure file for di atmoic molecule Juliette N.
[gmx-users] only 4 zero eigvals for NMA Hyuntae Na
[gmx-users] only 4 zero eigvals for NMA (with 10^-6 emtol for l-bfgs) Hyuntae Na
[gmx-users] only 4 zero eigvals for NMA (with 10^-6 emtol for l-bfgs) Hyuntae Na
[gmx-users] renumbering residue numbers for version 4.0.2 Nash, Anthony
[gmx-users] renumbering residue numbers for version 4.0.2 Nash, Anthony
[gmx-users] renumbering residue numbers for version 4.0.2 Nash, Anthony
[gmx-users] how to get pdb2gmx to use an arbitrarily located forcefield.ff directory? Christopher Neale
[gmx-users] how to get pdb2gmx to use an arbitrarily located forcefield.ff directory? Christopher Neale
[gmx-users] Trouble restarting a 4.5.5 run with 4.6.1 (forced to use -noappend) Christopher Neale
[gmx-users] g_density fails after calculating for the last snapshot Christopher Neale
[gmx-users] Gromacs with Intel Xeon Phi coprocessors ? Christopher Neale
[gmx-users] Performance of 4.6.1 vs. 4.5.5 Christopher Neale
[gmx-users] chiller failure leads to truncated .cpt and _prev.cpt files using gromacs 4.6.1 Christopher Neale
[gmx-users] Hydrophobic contact cut-off Christopher Neale
[gmx-users] chiller failure leads to truncated .cpt and _prev.cpt files using gromacs 4.6.1 Christopher Neale
[gmx-users] Simulation membrane proteins in amber99 force field. Christopher Neale
[gmx-users] chiller failure leads to truncated .cpt and _prev.cpt files using gromacs 4.6.1 Christopher Neale
[gmx-users] chiller failure leads to truncated .cpt and _prev.cpt files using gromacs 4.6.1 Christopher Neale
[gmx-users] Use dihedraltype 4 to allow several multiplicity terms Steven Neumann
[gmx-users] Use dihedraltype 4 to allow several multiplicity terms Steven Neumann
[gmx-users] Water surface tension - wall settings? Steven Neumann
[gmx-users] Desired density - genbox Steven Neumann
[gmx-users] Desired density - genbox Steven Neumann
[gmx-users] Desired density - genbox Steven Neumann
[gmx-users] Tutorial for polarized ions simulation Cuong Nguyen
[gmx-users] Constrain boxsize Kieu Thu Nguyen
[gmx-users] Constrain boxsize Kieu Thu Nguyen
[gmx-users] errors when using g_membed tool Kieu Thu Nguyen
[gmx-users] GPU version of GROMACS 4.6 in MacOS cluster George Patargias
[gmx-users] electron desnity George Patargias
[gmx-users] GPU version of GROMACS 4.6 in MacOS cluster George Patargias
[gmx-users] Mismatching number of PP MPI processes and GPUs per node George Patargias
[gmx-users] Mismatching number of PP MPI processes and GPUs per node George Patargias
[gmx-users] Mismatching number of PP MPI processes and GPUs per node George Patargias
[gmx-users] no CUDA-capable device is detected George Patargias
[gmx-users] Re: RDF calculation Keerthana S.P Periasamy
[gmx-users] Re: RDF for INVACCUO simulation Keerthana S.P Periasamy
[gmx-users] Timesteps don't match Alexander Peyser
[gmx-users] GPU version of GROMACS 4.6 in MacOS cluster Szilárd Páll
[gmx-users] GPU version of GROMACS 4.6 in MacOS cluster Szilárd Páll
[gmx-users] Thread affinity setting failed Szilárd Páll
[gmx-users] GROMACS 4.6.1 released Szilárd Páll
[gmx-users] Re: [gmx-developers] Gromacs 4.6.1 ATLAS/CUDA detection problems... Szilárd Páll
[gmx-users] Thread affinity setting failed Szilárd Páll
[gmx-users] Performance of 4.6.1 vs. 4.5.5 Szilárd Páll
[gmx-users] Gromacs with Intel Xeon Phi coprocessors ? Szilárd Páll
[gmx-users] Installing GROMACS4.6.1 on Intel MIC Szilárd Páll
[gmx-users] cuda gpu status on mdrun Szilárd Páll
[gmx-users] Mismatching number of PP MPI processes and GPUs per node Szilárd Páll
[gmx-users] Mismatching number of PP MPI processes and GPUs per node Szilárd Páll
[gmx-users] no CUDA-capable device is detected Szilárd Páll
[gmx-users] no CUDA-capable device is detected Szilárd Páll
[gmx-users] About the configuration of Gromacs on multiple nodes with GPU Szilárd Páll
[gmx-users] Gromos43A1-S3 lipid parameters Venkat Reddy
[gmx-users] protein-ligand simulation-query Revthi Sanker
[gmx-users] retraining multiple protein ligand interactions using pull-code Saravanan
[gmx-users] retraining multiple protein ligand interactions using pull-code Saravanan
[gmx-users] Treating electrostatics and van der Waals interactions differently Thomas Schlesier
[gmx-users] Umbrella sampling with large pulling distance (larger than half of the box size) Thomas Schlesier
[gmx-users] SMD : pulling both primes of DNA Thomas Schlesier
[gmx-users] Thread affinity setting failed Roland Schulz
[gmx-users] Problem in adding *.itp for 2 different ligands in topol .top Parshvika Sharma
[gmx-users] Shifting in Verlet cut-off schemes? Yun Shi
[gmx-users] Hamiltonian replica exchange umbrella sampling with gmx 4.6 Michael Shirts
[gmx-users] Re: Hamiltonian replica exchange umbrella sampling with gmx 4.6 Michael Shirts
[gmx-users] Is there any fundamental difference between the output of serial, gpu and parallel gromacs run Sudipta Kumar Sinha
[gmx-users] Is there any fundamental difference between the output of serial, gpu and parallel gromacs run Sudipta Kumar Sinha
[gmx-users] Small bug with -pi in g_mindist? David van der Spoel
[gmx-users] Postdoc jobs developing gromacs etc. David van der Spoel
[gmx-users] Fwd: [gmx-developers] Simulated annealing problem David van der Spoel
[gmx-users] Treating electrostatics and van der Waals interactions differently David van der Spoel
[gmx-users] Dihedral restraints in 4.6 vs 4.5.X David van der Spoel
[gmx-users] How to specify water molecules number added to box? David van der Spoel
[gmx-users] Re: diffusion constant level off David van der Spoel
[gmx-users] Free energy landscape by g_sham David van der Spoel
[gmx-users] Fwd: Command line to obtain multiple eigenvectors Ashalatha Sreshty
[gmx-users] Preparation protein-ligand complex James Starlight
[gmx-users] Preparation protein-ligand complex James Starlight
[gmx-users] Nose-hoover chains thermostat James Starlight
[gmx-users] Simulation membrane proteins in amber99 force field. James Starlight
[gmx-users] distance restraint Linlin Sun
[gmx-users] ERROR No default G96Angle types Villarealed
[gmx-users] Re: ERROR No default G96Angle types Villarealed
[gmx-users] QMMM installation with Cmake Esteban Vohringer-Martinez
[gmx-users] dihre_fc option in new 4.6.1 version Esteban Vohringer-Martinez
[gmx-users] Gromacs-4.6 installation on cygwin problem Mirco Wahab
[gmx-users] Gromacs-4.6 installation on cygwin problem Mirco Wahab
[gmx-users] Simualtion blows up with Verlet cutoff scheme Bu Wang
[gmx-users] Could anyone send me some *.tpr input files ( for testing) ? Daniel Wang
[gmx-users] g_tune_pme can't be executed Daniel Wang
[gmx-users] g_tune_pme can't be executed Daniel Wang
[gmx-users] query regarding mk_angndx Dallas Warren
[gmx-users] combine two gro files Dallas Warren
[gmx-users] How to include a small organic molecule Dallas Warren
[gmx-users] polymer duplicate atoms Dallas Warren
[gmx-users] Re: polymer duplicate atoms Dallas Warren
[gmx-users] Re: polymer duplicate atoms Dallas Warren
[gmx-users] Re: polymer duplicate atoms Dallas Warren
[gmx-users] Re: polymer duplicate atoms Dallas Warren
[gmx-users] construct the long polymer chain Dallas Warren
[gmx-users] Pca 3d structure ? Tsjerk Wassenaar
[gmx-users] paca 3d structure??? Tsjerk Wassenaar
[gmx-users] removing rotational and translational motion (holonomic contraint) Tsjerk Wassenaar
[gmx-users] Treating electrostatics and van der Waals interactions differently Jeff Woodford
[gmx-users] Energy minimization failure Jeff Woodford
[gmx-users] covalent binding- Improper Dih Yongliang Yang
[gmx-users] RE: RE: covalent binding- Improper Dih (Emanuel Birru) Yongliang Yang
[gmx-users] (no subject) Yongliang Yang
[gmx-users] Switching functions for only some molecules Jeff Yew
[gmx-users] Format of .trr file Matthew Zwier
[gmx-users] chiller failure leads to truncated .cpt and _prev.cpt files using gromacs 4.6.1 Matthew Zwier
[gmx-users] g_rdf mohammad agha
[gmx-users] Fw:some waters in active site of receptor aixintiankong
[gmx-users] implicit solvent aixintiankong
[gmx-users] how to install the gromacs 4.6.1 using the intel icc and ifor aixintiankong
[gmx-users] Salt bridge analysis tool albielyons
[gmx-users] translation of the system - regd ramesh cheerla
[gmx-users] Semiisotropic pressure coupling problem congchen
[gmx-users] polymer duplicate atoms cqgzc
[gmx-users] RE: polymer duplicate atoms cqgzc
[gmx-users] Re: polymer duplicate atoms cqgzc
[gmx-users] Re: polymer duplicate atoms cqgzc
[gmx-users] Re: polymer duplicate atoms cqgzc
[gmx-users] Re: polymer duplicate atoms cqgzc
[gmx-users] Re: polymer duplicate atoms cqgzc
[gmx-users] construct the long polymer chain cqgzc
[gmx-users] Re: removing rotational and translational motion (holonomic contraint) deplazes
[gmx-users] How to parameterize glucose dreda
[gmx-users] How to modify the vdw radii of some atom? fantasticqhl
[gmx-users] lipid-SPC/SPCE interactions in lipid.itp (Tieleman website) fciocco
[gmx-users] Gromacs-4.6 installation on cygwin problem neshat haq
[gmx-users] implicit solvation preetichoudhary at iisermohali.ac.in
[gmx-users] [Fwd: implicit solvation] preetichoudhary at iisermohali.ac.in
[gmx-users] simulating only few residues from whole protein] preetichoudhary at iisermohali.ac.in
[gmx-users] error in energy minimzation step az kalsom
[gmx-users] about simulation runs amna khan
[gmx-users] about simulation runs amna khan
[gmx-users] about simulation runs amna khan
[gmx-users] dna-simualtions with gromacs amna khan
[gmx-users] Re: problem in converting coarse grained structure to fine strcture kpsanto
[gmx-users] How to specify water molecules number added to box? caizk at mail.ustc.edu.cn
[gmx-users] H-D-A angle in H-bond mcapar
[gmx-users] Protein-ligand simulation Ankita naithani
[gmx-users] rmsf analysis Ankita naithani
[gmx-users] Re: rmsf analysis Ankita naithani
[gmx-users] topology shahid nayeem
[gmx-users] .top file from .tpr and .xtc shahid nayeem
[gmx-users] topology shahid nayeem
[gmx-users] .top file from .tpr and .xtc shahid nayeem
[gmx-users] .top file from .tpr and .xtc shahid nayeem
[gmx-users] .top file from .tpr and .xtc shahid nayeem
[gmx-users] Re: Gromacs-4.6 installation on cygwin problem neshathaq
[gmx-users] Error: invalid initializer, though GCC version 2006 nikunj
[gmx-users] Reduction in dihedral types after grompp francesco oteri
[gmx-users] how to get pdb2gmx to use an arbitrarily located forcefield.ff directory? francesco oteri
[gmx-users] replica exchange data in cpt file francesco oteri
[gmx-users] .top file from .tpr and .xtc francesco oteri
[gmx-users] .top file from .tpr and .xtc francesco oteri
[gmx-users] .top file from .tpr and .xtc francesco oteri
[gmx-users] costu, fragment force field nemethl at pharm.u-szeged.hu
[gmx-users] removing number of sol gromacs query
[gmx-users] removing number of sol gromacs query
[gmx-users] removing number of sol gromacs query
[gmx-users] removing number of sol gromacs query
[gmx-users] md engine detection for different force field gromacs query
[gmx-users] md engine detection for different force field gromacs query
[gmx-users] bonding energy fatemeh ramezani
[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] 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] number of coordinates in coordinate file (system.gro, 10019) does not match topology (topol.top, 17093) swati rana
[gmx-users] Time-Dependent Electric Field raquick
[gmx-users] correct usage of freezing group alex rayevsky
[gmx-users] Re:Gromacs auxillary tools ideas lloyd riggs
[gmx-users] GROMACS 4.6.1 released lloyd riggs
[gmx-users] only 4 zero eigvals for NMA (with 10^-6 emtol for l-bfgs) lloyd riggs
[gmx-users] help with chromophore of a GFP lloyd riggs
Aw: [gmx-users] Re: Re: help with chromophore of a GFP lloyd riggs
[gmx-users] About Check point for restart vidhya sankar
[gmx-users] About Detrium order Parameter vidhya sankar
[gmx-users] About Deutrium Order Parameter vidhya sankar
[gmx-users] Dihedral restraints santhosh
[gmx-users] Re: Atoms are fused after inserting in membrane sdshine
[gmx-users] Error when extending simulation sebastian
[gmx-users] Error when extending simulation sebastian
[gmx-users] Error when extending simulation sebastian
[gmx-users] Restraining water molecule neeru sharma
[gmx-users] Re: gmx-users Digest, Vol 107, Issue 81 neeru sharma
[gmx-users] Restraining water molecule neeru sharma
[gmx-users] Re: combine two gro files shika
[gmx-users] Difference in Number of contacts through g_hbond and g_mindist bipin singh
[gmx-users] Difference in Number of contacts through g_hbond and g_mindist bipin singh
[gmx-users] Difference in Number of contacts through g_hbond and g_mindist bipin singh
[gmx-users] Free energy landscape by g_sham bipin singh
[gmx-users] constant velocity pulling/Umbrella sampling raghav singh
[gmx-users] pull code - constraint pulling - forces are zeros raghav singh
[gmx-users] SMD : pulling both primes of DNA raghav singh
[gmx-users] Format of .trr file sudipta sinha
[gmx-users] A problem of adding new bond parameters spin
[gmx-users] template parallelization subhadipdas
[gmx-users] Re: template parallelization subhadipdas
[gmx-users] Re: template parallelization subhadipdas
[gmx-users] Format of .trr file sudipta
[gmx-users] Is there any fundamental difference between the output of serial, gpu and parallel gromacs run sudipta
[gmx-users] Format of .trr file sudipta
[gmx-users] question on RDF 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] mdrun WARING and crash L.Liu at utwente.nl
[gmx-users] rmsf analysis vansh
[gmx-users] Re: rmsf analysis vansh
[gmx-users] Re: rmsf analysis vansh
[gmx-users] helitrope at 126.com xiao
[gmx-users] how to convert Coarse Grained protein structure to all-atom structure xiao
[gmx-users] problem in converting coarse grained structure to fine strcture xiao
[gmx-users] problem in converting coarse grained structure to fine strcture xiao
[gmx-users] Implicit solvent MD is not fast and not accurate. xiao
[gmx-users] Implicit solvent MD is not fast and not accurate. xiao
[gmx-users] Implicit solvent MD is not fast and not accurate. xiao
[gmx-users] compilation of gromacs-4.5.4 with fftw-3.3 for double precision versition Ahmet yıldırım
[gmx-users] diffusion constant level off Ahmet yıldırım
[gmx-users] Re: diffusion constant level off Ahmet yıldırım
[gmx-users] Re: diffusion constant level off Ahmet yıldırım
[gmx-users] Re: diffusion constant level off Ahmet yıldırım
[gmx-users] Re: diffusion constant level off Ahmet yıldırım
[gmx-users] RE: diffusion constant level off Ahmet yıldırım
[gmx-users] Re: combine mutiple PBDs zalikha_ibrahim
[gmx-users] Re:Re: wrong bonds generate by g_x2top zhhxu
[gmx-users] Topology of Graphite Oxide zhhxu
[gmx-users] Freezing group Алексей Раевский
[gmx-users] About the configuration of Gromacs on multiple nodes with GPU 崔学文
[gmx-users] Pca 3d structure ? 라지브간디
[gmx-users] paca 3d structure??? 라지브간디
[gmx-users] setting the gromacs 4.6.1 path 라지브간디
[gmx-users] No default U-B types 라지브간디
[gmx-users] setting the gromacs 4.6.1 path 라지브간디
[gmx-users] No default Proper Dih. types, U-B types and Bond types error??? 라지브간디
[gmx-users] Freezing some residues in equillibrium state? 라지브간디
[gmx-users] freeze the particular residues in NPT-NVT 라지브간디
[gmx-users] freez few residues in protein 라지브간디
[gmx-users] Mentioning proper and improper torsions 라지브간디
[gmx-users] Re: freeze the particular residues in NPT-NVT 라지브간디
[gmx-users] Re: freeze the particular residues in NPT-NVT 라지브간디
[gmx-users] proper and improper dihedrals in topology file from other ff 라지브간디
[gmx-users] proper and improper dihedrals in topology file from other ff 라지브간디
[gmx-users] Proper and improper from other ff? 라지브간디
[gmx-users] Proper and improper from other ff 라지브간디
[gmx-users] calculating LJ 라지브간디
[gmx-users] LJ values conversion 라지브간디
[gmx-users] bond conversion between charmm and g96 라지브간디
[gmx-users] Virtual sites setting 라지브간디
[gmx-users] virtusal site setting 라지브간디

Last message date: Sun Mar 31 23:37:08 CEST 2013
Archived on: Thu Nov 14 12:14:02 CET 2013

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