October 2012 Archives by author

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Starting: Mon Oct 1 02:27:10 CEST 2012
Ending: Wed Oct 31 23:10:31 CET 2012
Messages: 918

[gmx-users] Regarding g_cluster process MPI enabled R.Vidya Rajendran (10PHD013)
[gmx-users] Regarding g_covar R.Vidya Rajendran (10PHD013)
[gmx-users] regarding g_covar R.Vidya Rajendran (10PHD013)
[gmx-users] Regarding Gromacs output files. R.Vidya Rajendran (10PHD013)
[gmx-users] Regarding Gromacs output files. R.Vidya Rajendran (10PHD013)
[gmx-users] Binding Energy to Binding affinity (Kd) Du Jiangfeng (BIOCH)
[gmx-users] RE: Re: Binding Energy to Binding affinity (Kd) (Justin Lemkul) Du Jiangfeng (BIOCH)
[gmx-users] error in grompp Shine A
[gmx-users] generation of .itp file Shine A
[gmx-users] error during minimization Shine A
[gmx-users] removal of water Shine A
[gmx-users] Ignoring -of Amir Abbasi
[gmx-users] no groups in indexfile! Amir Abbasi
[gmx-users] can we generate .xtc file directly from mdrun? Mark Abraham
[gmx-users] equilibrium for box of simulation Mark Abraham
[gmx-users] Re: vmd-l: Re: compiling VMD with gcc 4.7 Mark Abraham
[gmx-users] Problem with the installation of Gromacs 4-5.5 Mark Abraham
[gmx-users] equilibrium for box of simulation Mark Abraham
[gmx-users] equilibrium for box of simulation Mark Abraham
[gmx-users] When are .trr files essential? Mark Abraham
[gmx-users] how to restart remd jobs? Mark Abraham
[gmx-users] LINCS vs SHAKE! Mark Abraham
[gmx-users] memory usage grows without bounds Mark Abraham
[gmx-users] Error There is no domain decomposition for 6 nodes that is compatible Sonia Aguilera
[gmx-users] Re: Error There is no domain decomposition for 6 nodes that is compatible Sonia Aguilera
[gmx-users] GBSA with ligands Alan
[gmx-users] what is theta in g_helixorient? Albert
[gmx-users] what is theta in g_helixorient? Albert
[gmx-users] what is theta in g_helixorient? Albert
[gmx-users] can we generate .xtc file directly from mdrun? Albert
[gmx-users] can we generate .xtc file directly from mdrun? Albert
[gmx-users] how to center to molecule in pbc box? Albert
[gmx-users] how to center the protein? Albert
[gmx-users] VMD problem? Albert
[gmx-users] VMD problem? Albert
[gmx-users] why g_tune_pme generate .trr file? Albert
[gmx-users] some question about REMD Albert
[gmx-users] some question about REMD Albert
[gmx-users] some question about REMD Albert
[gmx-users] some question about REMD Albert
[gmx-users] some question about REMD Albert
[gmx-users] some question about REMD Albert
[gmx-users] some question about REMD Albert
[gmx-users] some question about REMD Albert
[gmx-users] some question about REMD Albert
[gmx-users] some question about REMD Albert
[gmx-users] how to compile double precision of 4.6? Albert
[gmx-users] the CPU of REMD Albert
[gmx-users] remd jobs failed Albert
[gmx-users] remd jobs failed Albert
[gmx-users] how to restart remd jobs? Albert
[gmx-users] why not double precision? Albert
[gmx-users] how to keep chain ID? Albert
[gmx-users] some warnings Albert
[gmx-users] some warnings Albert
[gmx-users] g_rms problem Albert
[gmx-users] g_rms problem Albert
[gmx-users] g_rms problem Albert
[gmx-users] g_rms problem Albert
[gmx-users] strange RMSD output Albert
[gmx-users] .gro file problem Albert
[gmx-users] .gro file problem Albert
[gmx-users] too much warnings and notes Albert
[gmx-users] too much warnings and notes Albert
[gmx-users] umbrella sampling (PMF) position discrepancy Raphael Alhadeff
[gmx-users] LINCS WARNING relative constraint deviation Ali Alizadeh
[gmx-users] How to can i replace a molecule Ali Alizadeh
[gmx-users] Fwd: How to can i replace a molecule Ali Alizadeh
[gmx-users] Re: gmx-users Digest, Vol 102, Issue 52 Ali Alizadeh
[gmx-users] I want to add 460 molecules into a box Ali Alizadeh
[gmx-users] EM & MD Ali Alizadeh
[gmx-users] single precision to double precision version Ali Alizadeh
[gmx-users] Force calculations were truncated at a distance of 1.2 nm Ali Alizadeh
[gmx-users] Re: gmx-users Digest, Vol 102, Issue 94 Ali Alizadeh
[gmx-users] g_density, number density Ali Alizadeh
[gmx-users] Re: gmx-users Digest, Vol 102, Issue 99 Ali Alizadeh
[gmx-users] continuation, gmx-users Digest, Vol 102, Issue 99 Ali Alizadeh
[gmx-users] I have a symmetric simulation box, Ali Alizadeh
[gmx-users] Fwd: I have a symmetric simulation box, Ali Alizadeh
[gmx-users] FW:reply Why can i get symmetric results Ali Alizadeh
[gmx-users] Re: gmx-users Digest, Vol 102, Issue 112 Ali Alizadeh
[gmx-users] Re: gmx-users Digest, Vol 102, Issue 112 Ali Alizadeh
[gmx-users] Re: gmx-users Digest, Vol 102, Issue 112 Ali Alizadeh
[gmx-users] Average pressure(npt equilibration) could not reach my desired value Ali Alizadeh
[gmx-users] Re: gmx-users Digest, Vol 102, Issue 117 Ali Alizadeh
[gmx-users] Fwd: Fwd: I have a symmetric simulation box Ali Alizadeh
[gmx-users] My simulation box was shrunk !! Ali Alizadeh
[gmx-users] problem with g_density -center Ali Alizadeh
[gmx-users] problem with g_density -center Ali Alizadeh
[gmx-users] problem with g_density -center Ali Alizadeh
[gmx-users] problem with g_density -center Ali Alizadeh
[gmx-users] Re: Fluctuations in NVT and NPT resulting plots Ali Alizadeh
[gmx-users] Re: Fluctuations in NVT and NPT resulting plots Ali Alizadeh
[gmx-users] Re: Fluctuations in NVT and NPT resulting plots Ali Alizadeh
[gmx-users] Center of my simulation box Ali Alizadeh
[gmx-users] problem with g_density Ali Alizadeh
[gmx-users] g_density Ali Alizadeh
[gmx-users] g_rdf Ali Alizadeh
[gmx-users] Re, density Ali Alizadeh
[gmx-users] g_rdf Ali Alizadeh
[gmx-users] g_rdf Ali Alizadeh
[gmx-users] Re density Ali Alizadeh
[gmx-users] g_rdf Ali Alizadeh
[gmx-users] block averaging in g_energy vs. g_analyze Hanne Antila
[gmx-users] Value of atom C in vdwradii.dat _ Protein-membrane system Shima Arasteh
[gmx-users] Ion conduction through a protein-membrane system Shima Arasteh
[gmx-users] Ion conduction through a protein-membrane system Shima Arasteh
[gmx-users] Ion conduction through a protein-membrane system Shima Arasteh
[gmx-users] Temperature in simulation Shima Arasteh
[gmx-users] Temperature in simulation Shima Arasteh
[gmx-users] Temperature in simulation Shima Arasteh
[gmx-users] Temperature in simulation Shima Arasteh
[gmx-users] Temperature in simulation Shima Arasteh
[gmx-users] NPT and NVT eqquilibruim - membrane simulation Shima Arasteh
[gmx-users] NPT and NVT eqquilibruim - membrane simulation Shima Arasteh
[gmx-users] Model of water Shima Arasteh
[gmx-users] Model of water Shima Arasteh
[gmx-users] Model of water Shima Arasteh
[gmx-users] NPT and NVT eqquilibruim - membrane simulation Shima Arasteh
[gmx-users] Model of water Shima Arasteh
[gmx-users] Model of water Shima Arasteh
[gmx-users] Model of water Shima Arasteh
[gmx-users] Model of water Shima Arasteh
[gmx-users] Model of water Shima Arasteh
[gmx-users] Model of water Shima Arasteh
[gmx-users] protein-membrane simulation- number of lipids Shima Arasteh
[gmx-users] Model of water Shima Arasteh
[gmx-users] Secondary structure after InflateGRO step - protein in lipid membrane Shima Arasteh
[gmx-users] Secondary structure after InflateGRO step - protein in lipid membrane Shima Arasteh
[gmx-users] Secondary structure after InflateGRO step - protein in lipid membrane Shima Arasteh
[gmx-users] Secondary structure after InflateGRO step - protein in lipid membrane Shima Arasteh
[gmx-users] Secondary structure after InflateGRO step - protein in lipid membrane Shima Arasteh
[gmx-users] Secondary structure after InflateGRO step - protein in lipid membrane Shima Arasteh
[gmx-users] kalp-dppc tutoril (Justin tutorials) Shima Arasteh
[gmx-users] Fluctuations in NVT and NPT resulting plots Shima Arasteh
[gmx-users] Extending simulation Shima Arasteh
Fw: [gmx-users] Fluctuations in NVT and NPT resulting plots Shima Arasteh
[gmx-users] Fluctuations in NVT and NPT resulting plots Shima Arasteh
[gmx-users] Plotting area per lipid along time Shima Arasteh
[gmx-users] Extending simulation Shima Arasteh
[gmx-users] Tesla M2075 error... Anthony Cruz Balberdi
[gmx-users] Tesla M2075 error... Anthony Cruz Balberdi
[gmx-users] Error with "grompp" Emanuel Birru
[gmx-users] GBSA with ligands Leandro Bortot
[gmx-users] GBSA with ligands Leandro Bortot
[gmx-users] Holes in the solvent! Broadbent, Richard
[gmx-users] Holes in the solvent! Richard Broadbent
[gmx-users] Do I need to repeat my MD simulation ? Alexander Bujotzek
[gmx-users] memory usage grows without bounds Marcelo Carignano
[gmx-users] Dipole moment Javier Cerezo
[gmx-users] Dipole moment Javier Cerezo
[gmx-users] Dipole moment Javier Cerezo
[gmx-users] domain decomposition trick for highly parallel non-equilibrium runs Dr. Vitaly Chaban
[gmx-users] Re: How to can i replace a molecule Dr. Vitaly Chaban
[gmx-users] RE: I want to add 460 molecules into a box Dr. Vitaly Chaban
[gmx-users] average velocity Dr. Vitaly Chaban
[gmx-users] Re: Martini lipid bilayer Dr. Vitaly Chaban
[gmx-users] Re: Polarisablity of water using Gromacs Dr. Vitaly Chaban
[gmx-users] Re: genbox Not enough memory Dr. Vitaly Chaban
[gmx-users] Re: genbox Not enough memory Dr. Vitaly Chaban
[gmx-users] Re: genbox Not enough memory Dr. Vitaly Chaban
[gmx-users] Re: genbox Not enough memory Dr. Vitaly Chaban
[gmx-users] Re: about salt concentration Dr. Vitaly Chaban
[gmx-users] Re: question about NVT run Dr. Vitaly Chaban
[gmx-users] Re: LINCS metal-ligand bonds Dr. Vitaly Chaban
[gmx-users] Re: amount of solvent Dr. Vitaly Chaban
[gmx-users] constraint is serial and parallel runs Dr. Vitaly Chaban
[gmx-users] Re: Changing md command line in a script! Dr. Vitaly Chaban
[gmx-users] Re: mpi enabled gromacs ( Dr. Vitaly Chaban
[gmx-users] Re: grompp error Dr. Vitaly Chaban
[gmx-users] Re: mpi enabled gromacs ( Dr. Vitaly Chaban
[gmx-users] Re: Holes in the solvent! Dr. Vitaly Chaban
[gmx-users] Re: criterion of the convergence of the simulation Dr. Vitaly Chaban
[gmx-users] Re: Holes in the solvent! Dr. Vitaly Chaban
[gmx-users] Re: too much warnings and notes Dr. Vitaly Chaban
[gmx-users] testing Gromacs 4.6 (git version) on GPUs Susan Chacko
[gmx-users] testing Gromacs 4.6 (git version) on GPUs Susan Chacko
[gmx-users] difference between the tabulated and Cut-off Electicstatics potentials Wu Chaofu
[gmx-users] mpi enabled gromacs TH Chew
[gmx-users] Dipole moment Chandan Choudhury
[gmx-users] losing data in trjconv? Gil Claudio
[gmx-users] losing data in trjconv? Gil Claudio
[gmx-users] losing data in trjconv? Gil Claudio
[gmx-users] losing data in trjconv? Gil Claudio
[gmx-users] domain decomposition trick for highly parallel non-equilibrium runs Bogdan Costescu
[gmx-users] question about the minimization Bogdan Costescu
[gmx-users] Freeze group atoms changing position Bogdan Costescu
[gmx-users] Problem with equilibrated lipid bilayer structure Sebastien Cote
[gmx-users] ATP/ADP+Pi João M. Damas
Re: 回复：回复： [gmx-users] ATP/ADP+Pi João M. Damas
[gmx-users] Distribution of z-coordinates for a particular index group Andrew DeYoung
[gmx-users] A favor question: experience running Gromacs in the cloud Andrew DeYoung
[gmx-users] Conceptual question about the representation of dihedral angles in Gromacs Andrew DeYoung
[gmx-users] Type 9 dihedral in Gromacs topology Andrew DeYoung
[gmx-users] energy comparison Edward Deira
[gmx-users] energy comparison Edward Deira
[gmx-users] g_velacc Nilesh Dhumal
[gmx-users] g_dipole Nilesh Dhumal
[gmx-users] Dipole moment Nilesh Dhumal
[gmx-users] Dipole moment Nilesh Dhumal
[gmx-users] Dipole moment Nilesh Dhumal
[gmx-users] Dipole moment Nilesh Dhumal
[gmx-users] Dipole moment Nilesh Dhumal
[gmx-users] Re: DNA orientation restrain Tong Dudu
[gmx-users] Pull code with pull_geometry = cylinder generates error: Distance of pull group 1 (4.030185 nm) is larger than 0.49 times the box size (3.012310) Emma Eriksson
[gmx-users] Re: Pull code with pull_geometry = cylinder generates error: Distance of pull group 1 (4.030185 nm) is larger than 0.49 times the box size (3.012310) Emma Eriksson
[gmx-users] Re: Re: Pull code with pull_geometry = cylinder generates error: Distance of pull group 1 (4.030185 nm) is larger than 0.49 times the box size (3.012310) Emma Eriksson
[gmx-users] Interaction study for peptide-receptor.. Thomas Evangelidis
[gmx-users] about salt concentration Thomas Evangelidis
[gmx-users] about salt concentration Thomas Evangelidis
[gmx-users] about salt concentration Thomas Evangelidis
[gmx-users] criterion of the convergence of the simulation Thomas Evangelidis
[gmx-users] Coordinate file for lipid bilayer Felipe Pineda, PhD
[gmx-users] Coordinate file for lipid bilayer Felipe Pineda, PhD
[gmx-users] Free energy calculation on a frozen fragment Ignacio Fernández Galván
[gmx-users] Can't center box with trjconv Ignacio Fernández Galván
[gmx-users] calculating the water mol Rajiv Gandhi
[gmx-users] Dipole moment Rajiv Gandhi
[gmx-users] Error on mpi installation Rajiv Gandhi
[gmx-users] mpi enabled gromacs Rajiv Gandhi
[gmx-users] mpi enabled gromacs Rajiv Gandhi
[gmx-users] Re: mpi enabled gromacs ( Rajiv Gandhi
[gmx-users] martian thing Miguel Ángel Mompeán García
[gmx-users] Fatal error: Atomtype F not found Nur Syafiqah Abdul Ghani
[gmx-users] Fatal error: Atomtype F not found Nur Syafiqah Abdul Ghani
[gmx-users] hexafluoroisopropanol Nur Syafiqah Abdul Ghani
[gmx-users] error in grompp Nur Syafiqah Abdul Ghani
[gmx-users] amount of solvent Nur Syafiqah Abdul Ghani
[gmx-users] grompp error Nur Syafiqah Abdul Ghani
[gmx-users] Why potential energy not in negative value? Nur Syafiqah Abdul Ghani
[gmx-users] help Marlon Hinner
[gmx-users] (no subject) Ho, Tuan A.
[gmx-users] Re: genbox Not enough memory Jochen Hub
[gmx-users] Re: genbox Not enough memory Jochen Hub
[gmx-users] Re: [gmx-developers] shell polarizable water model Jochen Hub
[gmx-users] The No. of the CO2 melecules in top file can not be updated correctly. Bao Kai
[gmx-users] The No. of the CO2 melecules in top file can not be updated correctly Bao Kai
[gmx-users] calculate RDC from MD trajectory Gurunath Katagi
[gmx-users] Umbrella sampling after TMD of NAMD Netaly Khazanov
[gmx-users] Umbrella sampling after TMD of NAMD Netaly Khazanov
[gmx-users] Umbrella sampling after TMD of NAMD Netaly Khazanov
[gmx-users] PCA Tuba Kilinc
[gmx-users] PCA Tuba Kilinc
[gmx-users] Re: gmx-users Digest, Vol 102, Issue 45 Kathleen Kirchner
[gmx-users] Re: domain decomposition trick for highly parallel, non-equilibrium runs Kathleen Kirchner
[gmx-users] MPI simulation with CHARMM27 force field and CMAP dihedrals problem Koivuniemi, Artturi
[gmx-users] Ion conduction through a protein-membrane system Carsten Kutzner
[gmx-users] too much warnings and notes Carsten Kutzner
[gmx-users] too much warnings and notes Carsten Kutzner
[gmx-users] g_energy menu choices inconsistent? Ladasky
[gmx-users] Re: g_energy menu choices inconsistent? Ladasky
[gmx-users] Segmentation fault, mdrun_mpi Ladasky
[gmx-users] Re: Segmentation fault, mdrun_mpi Ladasky
[gmx-users] Re: Segmentation fault, mdrun_mpi Ladasky
[gmx-users] Re: Segmentation fault, mdrun_mpi Ladasky
[gmx-users] Re: Segmentation fault, mdrun_mpi Ladasky
[gmx-users] When are .trr files essential? (was: Regarding Gromacs output files) Ladasky
[gmx-users] Load imbalance logging, how to limit it? Ladasky
[gmx-users] pdb2gmx with more than 9999 residues Peter C. Lai
[gmx-users] Ion conduction through a protein-membrane system Peter C. Lai
[gmx-users] Temperature in simulation Peter C. Lai
[gmx-users] Temperature in simulation Peter C. Lai
[gmx-users] Model of water Peter C. Lai
[gmx-users] small tc-group Peter C. Lai
[gmx-users] Re: small tc-group Peter C. Lai
[gmx-users] Lennard-Jones Parameters Peter C. Lai
[gmx-users] Problem with equilibrated lipid bilayer structure Peter C. Lai
[gmx-users] VMD problem? Peter C. Lai
[gmx-users] Problem with equilibrated lipid bilayer structure Peter C. Lai
[gmx-users] Lennard-Jones Parameters Peter C. Lai
[gmx-users] losing data in trjconv? Peter C. Lai
[gmx-users] Lennard-Jones Parameters Peter C. Lai
[gmx-users] The problem of converting CGenff parameters to those of Gromacs Peter C. Lai
[gmx-users] Re: The problem of converting CGenff parameters to those of Gromacs Peter C. Lai
[gmx-users] Box size/type confusion for bilayer system Peter C. Lai
[gmx-users] Box size/type confusion for bilayer system Peter C. Lai
[gmx-users] Type 9 dihedral in Gromacs topology Peter C. Lai
[gmx-users] number of coordinates in coordinate file does not match topology -reg Justin Lemkul
[gmx-users] Re: g_wham Justin Lemkul
[gmx-users] Error with "grompp" Justin Lemkul
[gmx-users] Regarding Torsional energetics Justin Lemkul
[gmx-users] Binding Energy to Binding affinity (Kd) Justin Lemkul
[gmx-users] LINCS WARNING relative constraint deviation Justin Lemkul
[gmx-users] Value of atom C in vdwradii.dat _ Protein-membrane system Justin Lemkul
[gmx-users] protein peptide interaction -reg Justin Lemkul
[gmx-users] question about new residue Justin Lemkul
[gmx-users] g_energy menu choices inconsistent? Justin Lemkul
[gmx-users] Please help Justin Lemkul
[gmx-users] RE: Re: Binding Energy to Binding affinity (Kd) (Justin Lemkul) Justin Lemkul
[gmx-users] Density measurment Justin Lemkul
[gmx-users] what is theta in g_helixorient? Justin Lemkul
[gmx-users] error in grompp Justin Lemkul
[gmx-users] what is theta in g_helixorient? Justin Lemkul
[gmx-users] Coordinate file for lipid bilayer Justin Lemkul
[gmx-users] energy comparison Justin Lemkul
[gmx-users] Coordinate file for lipid bilayer Justin Lemkul
[gmx-users] energy comparison Justin Lemkul
[gmx-users] Coordinate file for lipid bilayer Justin Lemkul
[gmx-users] Coordinate file for lipid bilayer Justin Lemkul
[gmx-users] xmgrace graphs Justin Lemkul
[gmx-users] Density measurment Justin Lemkul
[gmx-users] Regarding append the run Justin Lemkul
[gmx-users] tyrosyl radical force field Justin Lemkul
[gmx-users] Coordinate file for lipid bilayer Justin Lemkul
[gmx-users] Re: The largest charge group contains 1000 atoms Justin Lemkul
[gmx-users] tyrosyl radical force field Justin Lemkul
[gmx-users] Coordinate file for lipid bilayer Justin Lemkul
[gmx-users] Temperature in simulation Justin Lemkul
[gmx-users] Temperature in simulation Justin Lemkul
[gmx-users] Error with "grompp" Justin Lemkul
[gmx-users] Coordinate file for lipid bilayer Justin Lemkul
[gmx-users] Temperature in simulation Justin Lemkul
[gmx-users] Temperature in simulation Justin Lemkul
[gmx-users] (no subject) Justin Lemkul
[gmx-users] Error with "grompp" Justin Lemkul
[gmx-users] Fatal error: Atomtype F not found Justin Lemkul
[gmx-users] Interaction study for peptide-receptor.. Justin Lemkul
[gmx-users] Interaction study for peptide-receptor.. Justin Lemkul
[gmx-users] Re: Fatal error: Atomtype F not found Justin Lemkul
[gmx-users] hexafluoroisopropanol Justin Lemkul
[gmx-users] Interaction study for peptide-receptor.. Justin Lemkul
[gmx-users] Interaction study for peptide-receptor.. Justin Lemkul
[gmx-users] equilibrium for box of simulation Justin Lemkul
[gmx-users] Error with "grompp" Justin Lemkul
[gmx-users] equilibrium for box of simulation Justin Lemkul
[gmx-users] RE: Re: Binding Energy to Binding affinity (Kd) (Justin Lemkul) Justin Lemkul
[gmx-users] Re: equilibrium for box of simulation Justin Lemkul
[gmx-users] Error with "grompp" Justin Lemkul
[gmx-users] equilibrium for box of simulation Justin Lemkul
[gmx-users] About Lipid Protein simualtion Justin Lemkul
[gmx-users] Error with "grompp" Justin Lemkul
[gmx-users] Error There is no domain decomposition for 6 nodes that is compatible Justin Lemkul
[gmx-users] The No. of the CO2 melecules in top file can not be updated correctly. Justin Lemkul
[gmx-users] Error with "grompp" Justin Lemkul
[gmx-users] The No. of the CO2 melecules in top file can not be updated correctly Justin Lemkul
[gmx-users] PME error for energy minimization of TMD in lipid bilayer Justin Lemkul
[gmx-users] Error There is no domain decomposition for 6 nodes that is compatible Justin Lemkul
[gmx-users] Interaction energy calculation.. Justin Lemkul
[gmx-users] Interaction energy calculation.. Justin Lemkul
[gmx-users] cut-off g_hbond Justin Lemkul
[gmx-users] help Justin Lemkul
[gmx-users] cut-off g_hbond Justin Lemkul
[gmx-users] cut-off g_hbond Justin Lemkul
[gmx-users] Interaction energy.. Justin Lemkul
[gmx-users] vacuum simulation problem with pdb file Justin Lemkul
[gmx-users] About Protein in Bilayer Simulation Justin Lemkul
[gmx-users] Re: vacuum simulation problem with pdb file Justin Lemkul
[gmx-users] Interaction energy.. Justin Lemkul
[gmx-users] Error with "grompp" Justin Lemkul
[gmx-users] Interaction energy.. Justin Lemkul
[gmx-users] residue-residue interaction energies Justin Lemkul
[gmx-users] Re: Segmentation fault, mdrun_mpi Justin Lemkul
[gmx-users] Re: Error There is no domain decomposition for 6 nodes that is compatible Justin Lemkul
[gmx-users] About pritein Lipid Bilayer Simulation Justin Lemkul
[gmx-users] NPT and NVT eqquilibruim - membrane simulation Justin Lemkul
[gmx-users] how to center to molecule in pbc box? Justin Lemkul
[gmx-users] Interaction energy.. Justin Lemkul
[gmx-users] Model of water Justin Lemkul
[gmx-users] Interaction energy.. Justin Lemkul
[gmx-users] Re: Error There is no domain decomposition for 6 nodes that is compatible Justin Lemkul
Fwd: Re: [gmx-users] Model of water Justin Lemkul
[gmx-users] Model of water Justin Lemkul
[gmx-users] Model of water Justin Lemkul
[gmx-users] Error with "grompp" Justin Lemkul
[gmx-users] protein-membrane simulation- number of lipids Justin Lemkul
[gmx-users] Model of water Justin Lemkul
[gmx-users] Error with "grompp" Justin Lemkul
[gmx-users] Error with "grompp" Justin Lemkul
[gmx-users] About Usage of Constraints Justin Lemkul
[gmx-users] error in grompp Justin Lemkul
[gmx-users] Fwd: How to can i replace a molecule Justin Lemkul
[gmx-users] Re: Segmentation fault, mdrun_mpi Justin Lemkul
[gmx-users] Distribution of z-coordinates for a particular index group Justin Lemkul
[gmx-users] Re: Fwd: How to can i replace a molecule Justin Lemkul
[gmx-users] Interaction energy.. Justin Lemkul
[gmx-users] Interaction energy.. Justin Lemkul
[gmx-users] Re: Segmentation fault, mdrun_mpi Justin Lemkul
[gmx-users] residue-residue interaction energies Justin Lemkul
[gmx-users] Re: Fwd: How to can i replace a molecule Justin Lemkul
[gmx-users] Interaction energy.. Justin Lemkul
[gmx-users] About Lincs Algorithim for Cyclic Peptide Justin Lemkul
[gmx-users] Unable to fire-up the parallel processes on cluster Justin Lemkul
[gmx-users] Re: gmx-users Digest, Vol 102, Issue 52 Justin Lemkul
[gmx-users] I want to add 460 molecules into a box Justin Lemkul
[gmx-users] distance between protein and ligand Justin Lemkul
[gmx-users] Nucleotide terminal problems in GORMOS96 force field Justin Lemkul
[gmx-users] EM & MD Justin Lemkul
[gmx-users] Re: Distance between Centre of Mass! Justin Lemkul
[gmx-users] Could not converge NPT constraints Justin Lemkul
[gmx-users] single precision to double precision version Justin Lemkul
[gmx-users] About Em and Equlibration With Lincs Algorithim Justin Lemkul
[gmx-users] Interaction study for peptide-receptor.. Justin Lemkul
[gmx-users] Interaction study for peptide-receptor.. Justin Lemkul
[gmx-users] Secondary structure after InflateGRO step - protein in lipid membrane Justin Lemkul
[gmx-users] Re: Segmentation fault, mdrun_mpi Justin Lemkul
[gmx-users] Re: genbox Not enough memory Justin Lemkul
[gmx-users] .n2t file for the CHARMM forcefield Justin Lemkul
[gmx-users] .n2t file for the CHARMM forcefield Justin Lemkul
[gmx-users] .n2t file for the CHARMM forcefield Justin Lemkul
[gmx-users] Confusion in passing check point file Justin Lemkul
[gmx-users] Secondary structure after InflateGRO step - protein in lipid membrane Justin Lemkul
[gmx-users] Secondary structure after InflateGRO step - protein in lipid membrane Justin Lemkul
[gmx-users] Confusion in passing check point file Justin Lemkul
[gmx-users] Regarding Gromacs output files. Justin Lemkul
[gmx-users] Re: About Error in Equlibration while using CYC pdb Justin Lemkul
[gmx-users] error during minimization Justin Lemkul
[gmx-users] Regarding Gromacs output files. Justin Lemkul
[gmx-users] Lennard-Jones Parameters Justin Lemkul
[gmx-users] question about NVT run Justin Lemkul
[gmx-users] delta G of binding for protein-ligand complex Justin Lemkul
[gmx-users] LINCS metal-ligand bonds Justin Lemkul
[gmx-users] Martini FF.... Justin Lemkul
[gmx-users] Re: LINCS metal-ligand bonds Justin Lemkul
[gmx-users] Ignoring -of Justin Lemkul
[gmx-users] Nucleotide terminal problems in GORMOS96 force field Justin Lemkul
[gmx-users] Concerning a Fatal Error! Justin Lemkul
[gmx-users] Re: Concerning a Fatal Error! Justin Lemkul
[gmx-users] Re: Concerning a Fatal Error! Justin Lemkul
[gmx-users] Re: LINCS metal-ligand bonds Justin Lemkul
[gmx-users] problem with pull code Justin Lemkul
[gmx-users] error: group protein not found in index file Justin Lemkul
[gmx-users] GPU -simulation error -reg Justin Lemkul
[gmx-users] kalp-dppc tutoril (Justin tutorials) Justin Lemkul
[gmx-users] amount of solvent Justin Lemkul
[gmx-users] Lennard-Jones Parameters Justin Lemkul
[gmx-users] losing data in trjconv? Justin Lemkul
[gmx-users] bonds braking Justin Lemkul
[gmx-users] bonds braking Justin Lemkul
[gmx-users] about equilibrium Justin Lemkul
[gmx-users] Force calculations were truncated at a distance of 1.2 nm Justin Lemkul
[gmx-users] calculating the water mol Justin Lemkul
[gmx-users] Re: Diatomic in MeCN NPT (NH and PR) simulation segfaults after 1 us Justin Lemkul
[gmx-users] no groups in indexfile! Justin Lemkul
[gmx-users] about equilibrium Justin Lemkul
[gmx-users] about equilibrium Justin Lemkul
[gmx-users] no groups in indexfile! Justin Lemkul
[gmx-users] how can I create gromos and top file for graphene Justin Lemkul
[gmx-users] Re: amount of solvent Justin Lemkul
[gmx-users] Load imbalance logging, how to limit it? Justin Lemkul
[gmx-users] tpr file Justin Lemkul
[gmx-users] removal of water Justin Lemkul
[gmx-users] g_density, number density Justin Lemkul
[gmx-users] OpenMM does not support -reg Justin Lemkul
[gmx-users] Tesla M2075 error... Justin Lemkul
[gmx-users] Creat a new residue. Justin Lemkul
[gmx-users] why g_tune_pme generate .trr file? Justin Lemkul
[gmx-users] Re: gmx-users Digest, Vol 102, Issue 99 Justin Lemkul
[gmx-users] continuation, gmx-users Digest, Vol 102, Issue 99 Justin Lemkul
[gmx-users] Umbrella sampling after TMD of NAMD Justin Lemkul
[gmx-users] Umbrella sampling after TMD of NAMD Justin Lemkul
[gmx-users] Re: The problem of converting CGenff parameters to those of Gromacs Justin Lemkul
[gmx-users] some question about REMD Justin Lemkul
[gmx-users] Using umbrella sampling at constant force Justin Lemkul
[gmx-users] some question about REMD Justin Lemkul
[gmx-users] some question about REMD Justin Lemkul
[gmx-users] some question about REMD Justin Lemkul
[gmx-users] some question about REMD Justin Lemkul
[gmx-users] some question about REMD Justin Lemkul
[gmx-users] Restraining two Macromolecules Justin Lemkul
AW: [gmx-users] question about the minimization Justin Lemkul
[gmx-users] Fwd: I have a symmetric simulation box, Justin Lemkul
[gmx-users] Sum of the two largest charge groups radii is larger than rlist!!! Justin Lemkul
[gmx-users] Fwd: I have a symmetric simulation box, Justin Lemkul
[gmx-users] Re: gmx-users Digest, Vol 102, Issue 112 Justin Lemkul
AW: [gmx-users] question about the minimization Justin Lemkul
AW: [gmx-users] question about the minimization Justin Lemkul
[gmx-users] Average pressure(npt equilibration) could not reach my desired value Justin Lemkul
[gmx-users] About EM for Lipid Protein Tutorila Justin Lemkul
[gmx-users] Why Position Restraint on Protein in NVT? Justin Lemkul
[gmx-users] Dipole moment Justin Lemkul
[gmx-users] Box size/type confusion for bilayer system Justin Lemkul
[gmx-users] Box size/type confusion for bilayer system Justin Lemkul
[gmx-users] Box size/type confusion for bilayer system Justin Lemkul
[gmx-users] My simulation box was shrunk !! Justin Lemkul
[gmx-users] remd jobs failed Justin Lemkul
[gmx-users] Changing md command line in a script! Justin Lemkul
[gmx-users] GPU-C2075-simulation-solw -reg Justin Lemkul
[gmx-users] Extending simulation Justin Lemkul
[gmx-users] Fluctuations in NVT and NPT resulting plots Justin Lemkul
[gmx-users] Fluctuations in NVT and NPT resulting plots Justin Lemkul
[gmx-users] Re: Fluctuations in NVT and NPT resulting plots Justin Lemkul
[gmx-users] Plotting area per lipid along time Justin Lemkul
[gmx-users] Re: Fluctuations in NVT and NPT resulting plots Justin Lemkul
[gmx-users] GPU-C2075-simulation-solw or GPU only running -reg Justin Lemkul
[gmx-users] how to keep chain ID? Justin Lemkul
[gmx-users] grompp error Justin Lemkul
[gmx-users] Extending simulation Justin Lemkul
[gmx-users] Question Justin Lemkul
[gmx-users] Freeze group atoms changing position Justin Lemkul
[gmx-users] some warnings Justin Lemkul
[gmx-users] About Diffusion of Solvent Molecules Justin Lemkul
[gmx-users] Freeze group atoms changing position Justin Lemkul
[gmx-users] About Packaging of Protein by Lipids Justin Lemkul
[gmx-users] ATP/ADP+Pi Justin Lemkul
[gmx-users] Holes in the solvent! Justin Lemkul
[gmx-users] About Solvation of Lipid Protein Justin Lemkul
[gmx-users] About Removing excees Water molcules in Lipid Bilayer simulation Justin Lemkul
[gmx-users] About DPPC Cut-off Justin Lemkul
[gmx-users] .gro file problem Justin Lemkul
[gmx-users] Re: Holes in the solvent! Justin Lemkul
[gmx-users] .gro file problem Justin Lemkul
[gmx-users] About Box vector and solvation Justin Lemkul
[gmx-users] too much warnings and notes Justin Lemkul
[gmx-users] About Keepbyz script for Deleting sol Molecules Justin Lemkul
[gmx-users] NVT input file Justin Lemkul
[gmx-users] Re: Error during CNP simulation Justin Lemkul
[gmx-users] Biphasic Systems Justin Lemkul
[gmx-users] Error in npt run - box size/ triclinic skew factor Justin Lemkul
[gmx-users] Why potential energy not in negative value? Justin Lemkul
[gmx-users] fraction of native contacts calculation Justin Lemkul
[gmx-users] Re: Error in npt run - box size/ triclinic skew factor Justin Lemkul
[gmx-users] About Doubt in Lipid protein Solvation Justin Lemkul
[gmx-users] Re: Error in npt run - box size/ triclinic skew factor Justin Lemkul
[gmx-users] Freeze group atoms changing position Justin Lemkul
[gmx-users] Freeze group atoms changing position Justin Lemkul
[gmx-users] g_rdf Justin Lemkul
[gmx-users] When are .trr files essential? (was: Regarding Gromacs output files) Jianguo Li
[gmx-users] Umbrella sampling after TMD of NAMD Jianguo Li
[gmx-users] steered pulling code on ligand-receptor complex Jianguo Li
[gmx-users] Invitation to connect on LinkedIn Marco Miele via LinkedIn
[gmx-users] error: group protein not found in index file Liu, Hanzhong
[gmx-users] error: group protein not found in index file Liu, Hanzhong
[gmx-users] Re: Possible bug in the temperature calculation from rerun Bastien Loubet
[gmx-users] Error with "grompp" Elie M
[gmx-users] Error with "grompp" Elie M
[gmx-users] Error with "grompp" Elie M
[gmx-users] Error with "grompp" Elie M
[gmx-users] Error with "grompp" Elie M
[gmx-users] Error with "grompp" Elie M
[gmx-users] Error with "grompp" Elie M
[gmx-users] Error with "grompp" Elie M
[gmx-users] Error with "grompp" Elie M
[gmx-users] Error with "grompp" Elie M
[gmx-users] Error with "grompp" Elie M
[gmx-users] Error with "grompp" Elie M
[gmx-users] Error with "grompp" Elie M
[gmx-users] RB parameters for the OPLSAA force field. Elie M
[gmx-users] .n2t file for the CHARMM forcefield Elie M
[gmx-users] .n2t file for the CHARMM forcefield Elie M
[gmx-users] .n2t file for the CHARMM forcefield Elie M
[gmx-users] problem with pull code Sanku M
[gmx-users] Using umbrella sampling at constant force Sanku M
[gmx-users] Re: distance restraint Erik Marklund
[gmx-users] DNA orientation restrain Erik Marklund
[gmx-users] Re: DNA orientation restrain Erik Marklund
[gmx-users] generation of .itp file Erik Marklund
[gmx-users] Re: pull=constraint gives zero forces Erik Marklund
[gmx-users] Installing an Individual Tool (g_select) Erik Marklund
[gmx-users] Regarding Gromacs output files. Erik Marklund
AW: [gmx-users] question about the minimization Erik Marklund
[gmx-users] Fwd: I have a symmetric simulation box, Erik Marklund
AW: [gmx-users] question about the minimization Erik Marklund
[gmx-users] Extending simulation Erik Marklund
[gmx-users] Segmentation fault while calculating water mediated H-bond with g_hbond Erik Marklund
[gmx-users] Center of my simulation box Erik Marklund
[gmx-users] Can't center box with trjconv Erik Marklund
[gmx-users] Self-diffusion in high temperature water Jose Ignacio Marquez
[gmx-users] Freeze group atoms changing position Alex Marshall
[gmx-users] Freeze group atoms changing position Alex Marshall
[gmx-users] Freeze group atoms changing position Alex Marshall
[gmx-users] Freeze group atoms changing position Alex Marshall
[gmx-users] Freeze group atoms changing position Alex Marshall
[gmx-users] cut-off g_hbond Gavin Melaugh
[gmx-users] cut-off g_hbond Gavin Melaugh
[gmx-users] cut-off g_hbond Gavin Melaugh
[gmx-users] cut-off g_hbond Gavin Melaugh
[gmx-users] remd jobs failed Davide Mercadante
[gmx-users] remd jobs failed Davide Mercadante
[gmx-users] (no subject) Ananya Mondal
[gmx-users] shell polarizable water model Ananya Mondal
[gmx-users] genbox Not enough memory Juliette N.
[gmx-users] genbox Not enough memory Juliette N.
[gmx-users] Re: genbox Not enough memory Juliette N.
[gmx-users] Re: genbox Not enough memory Juliette N.
[gmx-users] A question on REMD result analysis Christopher Neale
[gmx-users] NPT and NVT eqquilibruim - membrane simulation Christopher Neale
[gmx-users] Re: domain decomposition trick for highly parallel, non-equilibrium runs Christopher Neale
[gmx-users] Re: pull=constraint gives zero forces Christopher Neale
[gmx-users] Secondary structure after InflateGRO step - protein in lipid membrane Christopher Neale
[gmx-users] pull=constraint gives zero forces Christopher Neale
[gmx-users] Secondary structure after InflateGRO step - protein in lipid membrane Christopher Neale
[gmx-users] genbox Not enough memory Christopher Neale
[gmx-users] genbox Not enough memory Christopher Neale
[gmx-users] about salt concentration Christopher Neale
[gmx-users] about salt concentration Christopher Neale
[gmx-users] small tc-group Christopher Neale
[gmx-users] co-ordinate number mismatch Christopher Neale
[gmx-users] problem with pull code Christopher Neale
[gmx-users] Re: amount of solvent Christopher Neale
[gmx-users] Using umbrella sampling at constant force Christopher Neale
[gmx-users] Box size/type confusion for bilayer system Christopher Neale
[gmx-users] Fwd: Fwd: I have a symmetric simulation box Christopher Neale
[gmx-users] problem with g_density -center Christopher Neale
[gmx-users] problem with g_density -center Christopher Neale
[gmx-users] problem with g_density -center Christopher Neale
[gmx-users] problem with g_density -center Christopher Neale
[gmx-users] problem with g_density -center Christopher Neale
[gmx-users] possible problem with gpc-f106n004 Christopher Neale
[gmx-users] problem with g_density Christopher Neale
[gmx-users] Center of my simulation box Christopher Neale
[gmx-users] g_rms problem Christopher Neale
[gmx-users] g_rms problem Christopher Neale
[gmx-users] g_rms problem Christopher Neale
[gmx-users] Error during CNP simulation Christopher Neale
[gmx-users] strange RMSD output Christopher Neale
[gmx-users] Error during CNP simulation Christopher Neale
[gmx-users] g_density Christopher Neale
[gmx-users] time-block analysis Christopher Neale
[gmx-users] Holes in the solvent! Christopher Neale
[gmx-users] Error during CNP simulation Christopher Neale
[gmx-users] time-block analysis Christopher Neale
[gmx-users] Re, density Christopher Neale
[gmx-users] time-block analysis Christopher Neale
[gmx-users] What exactly is the artifact caused by setting refcoord_scaling=no with position restraint Christopher Neale
[gmx-users] Freeze group atoms changing position Christopher Neale
[gmx-users] Freeze group atoms changing position Christopher Neale
[gmx-users] Freeze group atoms changing position Christopher Neale
[gmx-users] g_rdf Christopher Neale
[gmx-users] Restraining two Macromolecules Paulo Netz
[gmx-users] how to center to molecule in pbc box? Carlos Javier Núñez
[gmx-users] Problem with the installation of Gromacs 4-5.5 Deepak Ojha
[gmx-users] Polarisablity of water using Gromacs Deepak Ojha
[gmx-users] bonds braking Eduardo Oliveira
[gmx-users] bonds braking Eduardo Oliveira
[gmx-users] Fwd: Sheyore Omovie
[gmx-users] (no subject) Sheyore Omovie
[gmx-users] Fwd: Sheyore Omovie
[gmx-users] (no subject) Sheyore Omovie
[gmx-users] Fw: Sheyore Omovie
[gmx-users] Martini lipid bilayer... XAvier Periole
[gmx-users] Martini FF for Sec structure changes... XAvier Periole
[gmx-users] Martini FF for Sec structure changes... XAvier Periole
[gmx-users] Martini FF for Sec structure changes... XAvier Periole
[gmx-users] criterion of the convergence of the simulation Atila Petrosian
[gmx-users] Coordinate file for lipid bilayer Thomas Piggot
[gmx-users] Problem with equilibrated lipid bilayer structure Thomas Piggot
[gmx-users] Problem with equilibrated lipid bilayer structure Thomas Piggot
[gmx-users] vacuum simulation problem with pdb file Paula Andrea Delgado Pinzon
[gmx-users] Running Gromacs on Rescale Joris Poort
[gmx-users] A favor question: experience running Gromacs in the cloud Joris Poort
[gmx-users] A favor question: experience running Gromacs in the cloud Joris Poort
[gmx-users] A favor question: experience running Gromacs in the cloud Szilárd Páll
AW: [gmx-users] can we generate .xtc file directly from mdrun? Rausch, Felix
AW: [gmx-users] question about the minimization Rausch, Felix
AW: AW: [gmx-users] question about the minimization Rausch, Felix
AW: [gmx-users] Average pressure(npt equilibration) could not reach my desired value Rausch, Felix
[gmx-users] Unable to fire-up the parallel processes on cluster Venkat Reddy
[gmx-users] Confusion in passing check point file Venkat Reddy
[gmx-users] Confusion in passing check point file Venkat Reddy
[gmx-users] RE: Re: Binding Energy to Binding affinity (Kd) Thomas Schlesier
[gmx-users] pull=constraint gives zero forces Thomas Schlesier
[gmx-users] pull=constraint gives zero forces Thomas Schlesier
[gmx-users] pull=constraint gives zero forces Thomas Schlesier
[gmx-users] Version 4.6 Roland Schulz
[gmx-users] testing Gromacs 4.6 (git version) on GPUs Roland Schulz
[gmx-users] Version 4.6 SebastianWaltz
[gmx-users] Please help Anik Sen
[gmx-users] memory usage grows without bounds Pablo Serra
[gmx-users] memory usage grows without bounds Pablo Serra
[gmx-users] What exactly is the artifact caused by setting refcoord_scaling=no with position restraint Yun Shi
[gmx-users] Do I need to repeat my MD simulation ? Liu Shiyong
[gmx-users] distance between protein and ligand Liu Shiyong
[gmx-users] Interaction study for peptide-receptor.. Liu Shiyong
[gmx-users] Interaction study for peptide-receptor.. Liu Shiyong
[gmx-users] Installing an Individual Tool (g_select) Smitty
[gmx-users] Mix NVT and NVE Andy Somogyi
[gmx-users] PME error for energy minimization of TMD in lipid bilayer Archana Sonawani
[gmx-users] distance between protein and ligand Archana Sonawani
[gmx-users] distance between protein and ligand Archana Sonawani
[gmx-users] delta G of binding for protein-ligand complex Archana Sonawani
[gmx-users] Re: Concerning a Fatal Error! Arman M. Soufiani
[gmx-users] Restraining two Macromolecules Arman M. Soufiani
[gmx-users] Sum of the two largest charge groups radii is larger than rlist!!! Arman M. Soufiani
[gmx-users] Why Position Restraint on Protein in NVT? Arman M. Soufiani
[gmx-users] Why Position Restraint on Protein in NVT? Arman M. Soufiani
[gmx-users] Changing md command line in a script! Arman M. Soufiani
[gmx-users] LINCS vs SHAKE! Arman M. Soufiani
[gmx-users] Holes in the solvent! Arman M. Soufiani
[gmx-users] Concerning a Fatal Error! Arman Mahboubi Soufiani
[gmx-users] Re: Concerning a Fatal Error! Arman Mahboubi Soufiani
[gmx-users] Re: Concerning a Fatal Error! Arman Mahboubi Soufiani
[gmx-users] Umbrella sampling after TMD of NAMD Arman Mahboubi Soufiani
[gmx-users] Restraining two Macromolecules Arman Mahboubi Soufiani
[gmx-users] Restraining two Macromolecules Arman Mahboubi Soufiani
[gmx-users] Sum of the two largest charge groups radii is larger than rlist!!! Arman Mahboubi Soufiani
[gmx-users] Re: Changing md command line in a script! Arman Mahboubi Soufiani
[gmx-users] Fluctuations in NVT and NPT resulting plots Arman Mahboubi Soufiani
Fw: [gmx-users] Fluctuations in NVT and NPT resulting plots Arman Mahboubi Soufiani
[gmx-users] Conceptual question about the representation of dihedral angles in Gromacs Arman Mahboubi Soufiani
[gmx-users] Re: Holes in the solvent! Arman Mahboubi Soufiani
[gmx-users] Holes in the solvent! Arman Mahboubi Soufiani
[gmx-users] Holes in the solvent! Arman Mahboubi Soufiani
[gmx-users] Fatal error: Atomtype F not found David van der Spoel
[gmx-users] Pull code with pull_geometry = cylinder generates error: Distance of pull group 1 (4.030185 nm) is larger than 0.49 times the box size (3.012310) David van der Spoel
[gmx-users] About Lincs Algorithim for Cyclic Peptide David van der Spoel
[gmx-users] Re: Pull code with pull_geometry = cylinder generates error: Distance of pull group 1 (4.030185 nm) is larger than 0.49 times the box size (3.012310) David van der Spoel
[gmx-users] average velocity David van der Spoel
[gmx-users] Polarisablity of water using Gromacs David van der Spoel
[gmx-users] The problem of converting CGenff parameters to those of Gromacs David van der Spoel
[gmx-users] Dipole moment David van der Spoel
[gmx-users] Conceptual question about the representation of dihedral angles in Gromacs David van der Spoel
[gmx-users] Error during CNP simulation Bharath K. Srikanth
[gmx-users] Re: Error during CNP simulation Bharath K. Srikanth
[gmx-users] Re: Error during CNP simulation Bharath K. Srikanth
[gmx-users] Re: Re: Error during CNP simulation Bharath K. Srikanth
[gmx-users] Coordinate file for lipid bilayer James Starlight
[gmx-users] Coordinate file for lipid bilayer James Starlight
[gmx-users] Coordinate file for lipid bilayer James Starlight
[gmx-users] Coordinate file for lipid bilayer James Starlight
[gmx-users] Coordinate file for lipid bilayer James Starlight
[gmx-users] Coordinate file for lipid bilayer James Starlight
[gmx-users] Coordinate file for lipid bilayer James Starlight
[gmx-users] Coordinate file for lipid bilayer James Starlight
[gmx-users] Coordinate file for lipid bilayer James Starlight
[gmx-users] problem with the index.ndx for EDS simulation James Starlight
[gmx-users] single precision to double precision version Oliver Stueker
[gmx-users] version 4.5.5 GPU with gtx670 and cuda 4.2 Jesper Sørensen
[gmx-users] version 4.5.5 GPU with gtx670 and cuda 4.2 Jesper Sørensen
[gmx-users] the CPU of REMD Terry
[gmx-users] how to compile double precision of 4.6? Terry
[gmx-users] Re: pull=constraint gives zero forces Jaakko Uusitalo
[gmx-users] losing data in trjconv? Lucio Ricardo Montero Valenzuela
[gmx-users] Regarding Torsional energetics Ravi Kumar Venkatraman
[gmx-users] A snapshot at a particular time frame Ravi Kumar Venkatraman
[gmx-users] Re: gmx-users Digest, Vol 102, Issue 3 Ravi Kumar Venkatraman
[gmx-users] Cholesterol parameters (Charrm36) in GMX Yorquant Wang
[gmx-users] Holes in the solvent! Dallas Warren
[gmx-users] tyrosyl radical force field Tsjerk Wassenaar
[gmx-users] Dssp core dumped Tsjerk Wassenaar
[gmx-users] rapid change in the angle of simulation cell - regd Tsjerk Wassenaar
[gmx-users] PCA Tsjerk Wassenaar
[gmx-users] PCA Tsjerk Wassenaar
[gmx-users] hessian conversion Yao Yao
Fw: [gmx-users] hessian conversion Yao Yao
[gmx-users] Gmx Hessian Yao Yao
[gmx-users] Question Davoud Zare
[gmx-users] NVT input file Davoud Zare
[gmx-users] NVT input file Davoud Zare
[gmx-users] Biphasic Systems Davoud Zare
[gmx-users] how can I create gromos and top file for graphene Yihua Zhou
[gmx-users] pdb2gmx with more than 9999 residues Jernej Zidar
[gmx-users] Re: gmx-users Digest, Vol 102, Issue 6 Jernej Zidar
[gmx-users] Problem with equilibrated lipid bilayer structure Jernej Zidar
[gmx-users] Problem with equilibrated lipid bilayer structure Jernej Zidar
[gmx-users] Problem with equilibrated lipid bilayer structure Jernej Zidar
[gmx-users] equilibrium for box of simulation mohammad agha
[gmx-users] equilibrium for box of simulation mohammad agha
[gmx-users] equilibrium for box of simulation mohammad agha
[gmx-users] equilibrium for box of simulation mohammad agha
[gmx-users] equilibrium for box of simulation mohammad agha
[gmx-users] equilibrium for box of simulation mohammad agha
[gmx-users] equilibrium for box of simulation mohammad agha
[gmx-users] equilibrium mohammad agha
[gmx-users] equilibrium mohammad agha
[gmx-users] equilibrium mohammad agha
[gmx-users] about equilibrium mohammad agha
[gmx-users] about equilibrium mohammad agha
[gmx-users] about equilibrium mohammad agha
[gmx-users] about equilibrium mohammad agha
[gmx-users] kalp-dppc tutoril (Justin tutorials) delara aghaie
[gmx-users] pull=constraint gives zero forces alex.bjorling
[gmx-users] Re: pull=constraint gives zero forces alex.bjorling
[gmx-users] Re: pull=constraint gives zero forces alex.bjorling
[gmx-users] Re: pull=constraint gives zero forces alex.bjorling
[gmx-users] Re: pull=constraint gives zero forces alex.bjorling
[gmx-users] Re: Diatomic in MeCN NPT (NH and PR) simulation segfaults after 1 us benjfitz
[gmx-users] xmgrace graphs ram bio
[gmx-users] xmgrace graphs ram bio
[gmx-users] rapid change in the angle of simulation cell - regd ramesh cheerla
[gmx-users] rapid change in the angle of simulation cell - regd ramesh cheerla
[gmx-users] A snapshot at a particular time frame rama david
[gmx-users] Density measurment rama david
[gmx-users] Density measurment rama david
[gmx-users] Problem with the installation of Gromacs 4-5.5 rama david
[gmx-users] Interaction study for peptide-receptor.. rama david
[gmx-users] can we generate .xtc file directly from mdrun? rama david
[gmx-users] Dssp core dumped rama david
[gmx-users] Interaction study for peptide-receptor.. rama david
[gmx-users] Interaction study for peptide-receptor.. rama david
[gmx-users] Interaction study for peptide-receptor.. rama david
[gmx-users] Interaction study for peptide-receptor.. rama david
[gmx-users] Interaction energy calculation.. rama david
[gmx-users] Interaction energy calculation.. rama david
[gmx-users] Interaction energy calculation.. rama david
[gmx-users] Interaction energy.. rama david
[gmx-users] Interaction energy.. rama david
[gmx-users] Interaction energy.. rama david
[gmx-users] Interaction energy.. rama david
[gmx-users] Interaction energy.. rama david
[gmx-users] Interaction energy.. rama david
[gmx-users] Interaction energy.. rama david
[gmx-users] how to center the protein? rama david
[gmx-users] Interaction energy.. rama david
[gmx-users] Interaction energy.. rama david
[gmx-users] Martini lipid bilayer... rama david
[gmx-users] Interaction study for peptide-receptor.. rama david
[gmx-users] Martini FF for Sec structure changes... rama david
[gmx-users] Martini FF for Sec structure changes... rama david
[gmx-users] Martini FF for Sec structure changes... rama david
[gmx-users] Martini FF.... rama david
[gmx-users] REMD queries rama david
[gmx-users] Re: Could not converge NPT constraints escajarro
[gmx-users] small tc-group fciocco
[gmx-users] Re: small tc-group fciocco
[gmx-users] Re: small tc-group fciocco
[gmx-users] regarding g_covar ran friedman
[gmx-users] about salt concentration ran friedman
[gmx-users] Nucleotide terminal problems in GORMOS96 force field gatidaniel
[gmx-users] Re: Nucleotide terminal problems in GORMOS96 force field gatidaniel
[gmx-users] Integration with SOFA jdnnkoko
[gmx-users] RE: Re: Binding Energy to Binding affinity (Kd) (Justin Lemkul) jiang
[gmx-users] time-block analysis leila karami
[gmx-users] time-block analysis leila karami
[gmx-users] time-block analysis leila karami
[gmx-users] tyrosyl radical force field tarak karmakar
[gmx-users] tyrosyl radical force field tarak karmakar
[gmx-users] tyrosyl radical force field tarak karmakar
[gmx-users] LINCS metal-ligand bonds tarak karmakar
[gmx-users] Re: LINCS metal-ligand bonds tarak karmakar
[gmx-users] Box size/type confusion for bilayer system klexa
[gmx-users] Box size/type confusion for bilayer system klexa
[gmx-users] DNA orientation restrain lina
[gmx-users] g_energy menu choices inconsistent? ms
[gmx-users] Error in npt run - box size/ triclinic skew factor mtso
[gmx-users] Re: Error in npt run - box size/ triclinic skew factor mtso
[gmx-users] Re: Error in npt run - box size/ triclinic skew factor mtso
[gmx-users] Could not converge NPT constraints juan-manuel.castillo at mv.uni-kl.de
[gmx-users] Could not converge NPT constraints juan-manuel.castillo at mv.uni-kl.de
[gmx-users] some question about REMD saber naderi
[gmx-users] some question about REMD saber naderi
[gmx-users] co-ordinate number mismatch Ankita naithani
[gmx-users] Lennard-Jones Parameters cuong nguyen
[gmx-users] Lennard-Jones Parameters cuong nguyen
[gmx-users] Lennard-Jones Parameters cuong nguyen
[gmx-users] Lennard-Jones Parameters cuong nguyen
[gmx-users] interaction energy calculation cuong nguyen
[gmx-users] (no subject) masoumeh nosrati
[gmx-users] Regarding g_cluster process MPI enabled francesco oteri
[gmx-users] Interaction study for peptide-receptor.. francesco oteri
[gmx-users] Interaction study for peptide-receptor.. francesco oteri
[gmx-users] Martini FF for Sec structure changes... francesco oteri
[gmx-users] Re: vacuum simulation problem with pdb file pauladelgado
[gmx-users] DNA orientation restrain lloyd riggs
[gmx-users] RE: Gromacs 2 CHARMM lloyd riggs
[gmx-users] Re: vmd-l: Re: compiling VMD with gcc 4.7 lloyd riggs
[gmx-users] Error There is no domain decomposition for 6 nodes that is compatible lloyd riggs
[gmx-users] Re: Error There is no domain decomposition for 6 nodes that is compatible lloyd riggs
[gmx-users] TPI run rikhiag
[gmx-users] question about new residue reisingere at rostlab.informatik.tu-muenchen.de
[gmx-users] question about new residue reisingere at rostlab.informatik.tu-muenchen.de
[gmx-users] question about NVT run reisingere at rostlab.informatik.tu-muenchen.de
[gmx-users] question about the minimization reisingere at rostlab.informatik.tu-muenchen.de
AW: [gmx-users] question about the minimization reisingere at rostlab.informatik.tu-muenchen.de
AW: [gmx-users] question about the minimization reisingere at rostlab.informatik.tu-muenchen.de
AW: [gmx-users] question about the minimization reisingere at rostlab.informatik.tu-muenchen.de
AW: [gmx-users] question about the minimization reisingere at rostlab.informatik.tu-muenchen.de
AW: [gmx-users] question about the minimization reisingere at rostlab.informatik.tu-muenchen.de
AW: [gmx-users] question about the minimization reisingere at rostlab.informatik.tu-muenchen.de
AW: AW: [gmx-users] question about the minimization reisingere at rostlab.informatik.tu-muenchen.de
[gmx-users] protein peptide interaction -reg venkatesh s
[gmx-users] GPU -simulation error -reg venkatesh s
[gmx-users] OpenMM does not support -reg venkatesh s
[gmx-users] GPU-C2075-simulation-solw -reg venkatesh s
[gmx-users] GPU-C2075-simulation-solw or GPU only running -reg venkatesh s
[gmx-users] Re: GPU-C2075-simulation-solw or GPU only running -reg venkatesh s
[gmx-users] About Lipid Protein simualtion vidhya sankar
[gmx-users] About Protein in Bilayer Simulation vidhya sankar
[gmx-users] About pritein Lipid Bilayer Simulation vidhya sankar
[gmx-users] About Usage of Constraints vidhya sankar
[gmx-users] About Lincs Algorithim for Cyclic Peptide vidhya sankar
[gmx-users] About Em and Equlibration With Lincs Algorithim vidhya sankar
[gmx-users] About EM for Lipid Protein Tutorila vidhya sankar
[gmx-users] About Diffusion of Solvent Molecules vidhya sankar
[gmx-users] About Packaging of Protein by Lipids vidhya sankar
[gmx-users] About Solvation of Lipid Protein vidhya sankar
[gmx-users] About Removing excees Water molcules in Lipid Bilayer simulation vidhya sankar
[gmx-users] About DPPC Cut-off vidhya sankar
[gmx-users] About Box vector and solvation vidhya sankar
[gmx-users] About Keepbyz script for Deleting sol Molecules vidhya sankar
[gmx-users] About Doubt in Lipid protein Solvation vidhya sankar
[gmx-users] version 4.5.5 GPU with gtx670 and cuda 4.2 sebastian
Fwd: Re: [gmx-users] version 4.5.5 GPU with gtx670 and cuda 4.2 sebastian
[gmx-users] Re: Fatal error: Atomtype F not found shika
[gmx-users] Re: Fatal error: Atomtype F not found shika
[gmx-users] Re: Fwd: How to can i replace a molecule shika
[gmx-users] Re: Fwd: How to can i replace a molecule shika
[gmx-users] Re: amount of solvent shika
[gmx-users] Re: grompp error shika
[gmx-users] Re: grompp error shika
[gmx-users] Segmentation fault while calculating water mediated H-bond with g_hbond bipin singh
[gmx-users] Angle between two six membered rings bipin singh
[gmx-users] fraction of native contacts calculation bipin singh
[gmx-users] Gromacs-CPMD ....versions??? raghav singh
[gmx-users] The problem of converting CGenff parameters to those of Gromacs spin
[gmx-users] Re: The problem of converting CGenff parameters to those of Gromacs spin
[gmx-users] Creat a new residue. spin
[gmx-users] Re: Creat a new residue. spin
[gmx-users] Re: The problem of converting CGenff parameters to those of Gromacs spin
[gmx-users] Re: The problem of converting CGenff parameters to those of Gromacs spin
[gmx-users] Hydrazine force field squarta
[gmx-users] Re: Hydrazine force field squarta
[gmx-users] (no subject) yp sun
[gmx-users] xmgrace graphs naga sundar
[gmx-users] Regarding append the run naga sundar
[gmx-users] Regarding append the run naga sundar
[gmx-users] residue-residue interaction energies federico vaglio
[gmx-users] residue-residue interaction energies federico vaglio
[gmx-users] Re: difference between the tabulated and Cut-off Electicstatics potentials xiaowu759
[gmx-users] Force field for ions rainy908 at yahoo.com
[gmx-users] tpr file ahmet yıldırım
[gmx-users] DNA orientation restraint 仝督读
[gmx-users] DNA orientation restrain 仝督读
[gmx-users] Nucleotide terminal problems in GORMOS96 force field 史卜吉
[gmx-users] steered pulling code on ligand-receptor complex 范聪
[gmx-users] ATP/ADP+Pi 闪耀星空
回复： [gmx-users] ATP/ADP+Pi 闪耀星空
回复：回复： [gmx-users] ATP/ADP+Pi 闪耀星空
[gmx-users] A question on REMD result analysis 이종화

Last message date: Wed Oct 31 23:10:31 CET 2012
Archived on: Thu Nov 14 12:13:28 CET 2013

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