January 2017 Archives by author

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Starting: Sun Jan 1 05:30:57 CET 2017
Ending: Tue Jan 31 19:27:32 CET 2017
Messages: 556

[gmx-users] HOW TO RUN GROMACS IN WINDOWS 7 Subashini .K
[gmx-users] Error in leaprc.ff14SB (Amber14) Subashini .K
[gmx-users] ENERGY MINIMIZATION Subashini .K
[gmx-users] GROMACS IN CGYWIN Subashini .K
[gmx-users] gromacs in cgywin Subashini .K
[gmx-users] gromacs in cgywin Subashini .K
[gmx-users] ERROR IN GROMPP Subashini .K
[gmx-users] REGARDING PROTEIN LIGAND SIMULATION Subashini .K
[gmx-users] G_ENERGY COMMAND Subashini .K
[gmx-users] converting pdb file to gromacs input file Subashini .K
[gmx-users] converting pdb file to gromacs input file Subashini .K
[gmx-users] PREPARING THE RESIDUE TOPOLOGY FILE Subashini .K
[gmx-users] CLARIFICATION IN RESIDUE TOPOLOGY FILE Subashini .K
[gmx-users] REGARDING TOPOLOGY FILE Subashini .K
[gmx-users] REGARDING TOPOLOGY FILE Subashini .K
[gmx-users] REGARDING TOPOLOGY FILE Subashini .K
[gmx-users] REGARDING TOPOLOGY FILE Subashini .K
[gmx-users] PROTEIN FOLDING IN GROMACS Subashini .K
[gmx-users] VISUALIZING PROTEIN FOLDING Subashini .K
[gmx-users] Adding FE2+ or FE3+ into the system CROUZY Serge 119222
[gmx-users] Adding FE2+ parameters CROUZY Serge 119222
[gmx-users] Save the velocities a subset of atoms in a trr file during a simulation ABEL Stephane 175950
[gmx-users] How the default parameters for PME (particle mesh Ewald) are chosen? Mark Abraham
[gmx-users] How the default parameters for PME (particle mesh Ewald) are chosen? Mark Abraham
[gmx-users] About the number of step in Argon Molecular Dynamic -Phase transition Mark Abraham
[gmx-users] Exploding temp/pressure. Mark Abraham
[gmx-users] New inGromacs Mark Abraham
[gmx-users] Reading tpx file (md_0_1.tpr) version 110 with version 100 program Mark Abraham
[gmx-users] LJ Interaction between 2 groups looks unusual Mark Abraham
[gmx-users] LJ Interaction between 2 groups looks unusual Mark Abraham
[gmx-users] mdrun initialises, fails to run, no error message Mark Abraham
[gmx-users] Regarding gromacs commands.. Mark Abraham
[gmx-users] Regarding gromacs commands.. Mark Abraham
[gmx-users] Explicit Topology Question Mark Abraham
[gmx-users] Explicit Topology Question Mark Abraham
[gmx-users] Explicit Topology Question Mark Abraham
[gmx-users] mdrun initialises, fails to run, no error message Mark Abraham
[gmx-users] Creating a temperature gradient in water Mark Abraham
[gmx-users] Adding FE2+ parameters Mark Abraham
[gmx-users] ENERGY MINIMIZATION Mark Abraham
[gmx-users] ENERGY MINIMIZATION Mark Abraham
[gmx-users] Creating a temperature gradient in water Mark Abraham
[gmx-users] Fwd: LJ cut-offs Mark Abraham
[gmx-users] rlist, rcolumb, and rvdw Mark Abraham
[gmx-users] rlist, rcolumb, and rvdw Mark Abraham
[gmx-users] rlist, rcolumb, and rvdw Mark Abraham
[gmx-users] choosing group of atoms in trjconv Mark Abraham
[gmx-users] Results analysis of gromacs by VMD. Mark Abraham
[gmx-users] Running GROMACS in cluster with SGE Mark Abraham
[gmx-users] about potential energy calculation Mark Abraham
[gmx-users] about potential energy calculation Mark Abraham
[gmx-users] extracting a list of frames from a trajectory Mark Abraham
[gmx-users] mail stuck for moderator approval Mark Abraham
[gmx-users] Cannot obtain center-of-mass radial distribution using Gromacs 2016.1 Mark Abraham
[gmx-users] mail stuck for moderator approval Mark Abraham
[gmx-users] converting pdb file to gromacs input file Mark Abraham
[gmx-users] Freezing the solute Mark Abraham
[gmx-users] Fatal error: Unknown bond_atomtype cn9 in Charmm27 Mark Abraham
[gmx-users] CLARIFICATION IN RESIDUE TOPOLOGY FILE Mark Abraham
[gmx-users] converting .gro trajectory to .pdb Mark Abraham
[gmx-users] GROMACS 2016.1 install fails 21/27 tests from 'make check' Mark Abraham
[gmx-users] GROMACS 2016.1 install fails 21/27 tests from 'make check' Mark Abraham
[gmx-users] posre_water.itp creation Mark Abraham
[gmx-users] posre_water.itp creation Mark Abraham
[gmx-users] posre_water.itp creation Mark Abraham
[gmx-users] Simulation in vacuum Mark Abraham
[gmx-users] gmx make_ndx: select last created group without knowing its number Mark Abraham
[gmx-users] gmx make_ndx: select last created group without knowing its number Mark Abraham
[gmx-users] NOTE: Cannot set thread affinities on the current platform. Mark Abraham
[gmx-users] Transition metals topology Mark Abraham
[gmx-users] water sphere formation Mark Abraham
[gmx-users] topology file Mark Abraham
[gmx-users] VISUALIZING PROTEIN FOLDING Mark Abraham
[gmx-users] GPU file Mark Abraham
[gmx-users] Extent and append the out put with out presence of .trr file Mark Abraham
[gmx-users] Dihedral Population Analysis -Index file Mark Abraham
[gmx-users] Having WCA bonded interaction with FENE potential Mark Abraham
[gmx-users] How to concatenate tpr files? Mark Abraham
[gmx-users] Protein-Ligand Complex MD simulation : Number of Hydrogen bond ; Options to Choose Mark Abraham
[gmx-users] VMD Mark Abraham
[gmx-users] Dihedral Population Analysis -Index file Mark Abraham
[gmx-users] GPU file Mark Abraham
[gmx-users] VMD Mark Abraham
[gmx-users] Dynamics Mark Abraham
[gmx-users] precision of coordinates Mark Abraham
[gmx-users] Version 5.1.4: cannot open source file "mkl_dfti.h" Mark Abraham
[gmx-users] Why should I update my Gromacs to v. 5.x? Mark Abraham
[gmx-users] Version 5.1.4: cannot open source file "mkl_dfti.h" Mark Abraham
[gmx-users] Gro file does not match topology file... continue Mark Abraham
[gmx-users] g_membed in 5.1.4? Mark Abraham
[gmx-users] g_membed in 5.1.4? Mark Abraham
[gmx-users] g_membed in 5.1.4? Mark Abraham
[gmx-users] Software inconsistency error with version 2016.1 Mark Abraham
[gmx-users] CG run on GPU Mark Abraham
[gmx-users] Cyclic Peptide Construction using pdb2gmx issue Mark Abraham
[gmx-users] Mixed Solvation - MEA and water Mark Abraham
[gmx-users] ACPYPE now works with GAFF2 Alan
[gmx-users] REGARDING TOPOLOGY FILE Alan
[gmx-users] about potential energy calculation Albert
[gmx-users] about potential energy calculation Albert
[gmx-users] about potential energy calculation Albert
[gmx-users] Gromacs in Xeon Phi? Albert
[gmx-users] g_membed in 5.1.4? Albert
[gmx-users] g_membed in 5.1.4? Albert
[gmx-users] domain decomposition problems Albert
[gmx-users] g_membed in 5.1.4? Albert
[gmx-users] g_membed in 5.1.4? Albert
[gmx-users] g_membed in 5.1.4? Albert
[gmx-users] force calculations in PMF Alex
[gmx-users] force calculations in PMF Alex
[gmx-users] Regarding gromacs commands.. Alex
[gmx-users] Continuing a FEP alchemical Alex
[gmx-users] Specs for GPU box Alex
[gmx-users] Creating a temperature gradient in water Alex
[gmx-users] Creating a temperature gradient in water Alex
[gmx-users] Creating a temperature gradient in water Alex
[gmx-users] Specs for GPU box Alex
[gmx-users] Specs for GPU box Alex
[gmx-users] Simulation in vacuum Alex
[gmx-users] Simulation in vacuum Alex
[gmx-users] Extent and append the out put with out presence of .trr file Alex
[gmx-users] gmx spatial Hoda Alibiglou
[gmx-users] Regarding gromacs commands.. Thomas Allen
[gmx-users] Explicit Topology Question Thomas Allen
[gmx-users] Explicit Topology Question Thomas Allen
[gmx-users] choosing group of atoms in trjconv Irem Altan
[gmx-users] extracting a list of frames from a trajectory Irem Altan
[gmx-users] extracting a list of frames from a trajectory Irem Altan
[gmx-users] extracting a list of frames from a trajectory Irem Altan
[gmx-users] extracting a list of frames from a trajectory Irem Altan
[gmx-users] converting .gro trajectory to .pdb Irem Altan
[gmx-users] converting .gro trajectory to .pdb Irem Altan
[gmx-users] converting .gro trajectory to .pdb Irem Altan
[gmx-users] precision of coordinates Irem Altan
[gmx-users] European Hardware Vendors Sean Anderson
[gmx-users] MMPBSA - with water molecules in the binding site Gabriela Aucar
[gmx-users] g_spatial Problem Badmos, Sakiru
[gmx-users] GROMACS 2016.1 install fails 21/27 tests from 'make check' Matthew Barcus
[gmx-users] LJ Interaction between 2 groups looks unusual Mijiddorj Batsaikhan
[gmx-users] How to choose z component of two groups Mijiddorj Batsaikhan
[gmx-users] Fatal error: Unknown bond_atomtype cn9 in Charmm27 Mijiddorj Batsaikhan
[gmx-users] gromacs.org_gmx-users Digest, Vol 153, Issue 73 Mijiddorj Batsaikhan
[gmx-users] Fatal error: Unknown bond_atomtype cn9 in Charmm27 Mijiddorj Batsaikhan
[gmx-users] Fatal error: Unknown bond_atomtype cn9 in Charmm27 Mijiddorj Batsaikhan
[gmx-users] Exploding temp/pressure. Daniel Bauer
[gmx-users] Version 5.1.4: cannot open source file "mkl_dfti.h" Loris Bennett
[gmx-users] Version 5.1.4: cannot open source file "mkl_dfti.h" Loris Bennett
[gmx-users] Version 5.1.4: cannot open source file "mkl_dfti.h" Loris Bennett
[gmx-users] Mixed Solvation - MEA and water Chintan Bhagat
[gmx-users] Too many error at first step Chintan Bhagat
[gmx-users] Too many error at first step Chintan Bhagat
[gmx-users] Why should I update my Gromacs to v. 5.x? Simone Bolognini
[gmx-users] Transition metals topology Matteo Busato
[gmx-users] Transition metals topology Matteo Busato
[gmx-users] Transition metals topology Matteo Busato
[gmx-users] Segmentation fault in MDRUN Matteo Busato
[gmx-users] Regarding calculation of diffusion constant (through MSD) of solvent molecules near protein surface Apramita Chand
[gmx-users] Regarding calculation of diffusion constant of solvent molecules near protein surface Apramita Chand
[gmx-users] Regarding g_energy of heterogenous systems Apramita Chand
[gmx-users] converting .gro trajectory to .pdb Chandan Choudhury
[gmx-users] Farideh Khamseh shared "histo.xlsx" with you Farideh Khamseh (via Dropbox)
[gmx-users] Farideh Khamseh shared "histo.xlsx" with you Farideh Khamseh (via Dropbox)
[gmx-users] Farideh Khamseh shared "Rg9-polymer+Ligand.xlsx" with you Farideh Khamseh (via Dropbox)
[gmx-users] Farideh Khamseh shared "profileNH2.xlsx" with you Farideh Khamseh (via Dropbox)
[gmx-users] (no subject) Mahboobeh Eslami
[gmx-users] Metalloenzyme MD Reza Esmaeili
[gmx-users] Metalloenzyme MD Reza Esmaeili
[gmx-users] HB analysis at surfaces Eudes Fileti
[gmx-users] HB analysis at surfaces Eudes Fileti
[gmx-users] Group vs Verlet cutoff scheme #SUKRITI GUPTA#
[gmx-users] rlist, rcolumb, and rvdw #SUKRITI GUPTA#
[gmx-users] Linker error during GMX make Clemens Grimm
[gmx-users] Adding detergent to simulation box Yasser Almeida Hernández
[gmx-users] Adding detergent to simulation box - SOLVED Yasser Almeida Hernández
[gmx-users] Running GROMACS in cluster with SGE Yasser Almeida Hernández
[gmx-users] Segmentation fault error during run Yasser Almeida Hernández
[gmx-users] posre_water.itp creation Karolina Jadwiga Janik
[gmx-users] gmx 2016 vs 5 benchmark CLARK NICOLAS Joan
[gmx-users] gmx make_ndx: select last created group without knowing its number CLARK NICOLAS Joan
[gmx-users] Protein-Ligand Complex MD simulation ; Command for Number of Hydrogen bond plo Adarsh V. K.
[gmx-users] Protein-Ligand Complex MD simulation : Number of Hydrogen bond ; Options to Choose Adarsh V. K.
[gmx-users] It is protein and ligand...Fwd: Protein-Ligand Complex MD simulation : Number of Hydrogen bond ; Options to Choose Adarsh V. K.
[gmx-users] Protein-surface interaction during flow Kamps, M.
[gmx-users] Protein-surface interaction during flow Kamps, M.
[gmx-users] VMD Tasneem Kausar
[gmx-users] Gro file does not match topology file... continue Tasneem Kausar
[gmx-users] Gro file does not match topology file... continue Tasneem Kausar
[gmx-users] Gro file does not match topology file... continue Tasneem Kausar
[gmx-users] Gro file does not match topology file... continue Tasneem Kausar
[gmx-users] MSD Maryam Kowsar
[gmx-users] temperature coupling groups for homogeneous mixtures/ ionic liquids? Kroon, P.C.
[gmx-users] temperature coupling groups for homogeneous mixtures/ ionic liquids? Kroon, P.C.
[gmx-users] Gromacs Simulation Question Peter Kroon
[gmx-users] How to choose z component of two groups Peter Kroon
[gmx-users] readline support for gromacs tools Peter Kroon
[gmx-users] gmx make_ndx: select last created group without knowing its number Peter Kroon
[gmx-users] Using backward.py with Gromacs 5.x? Peter Kroon
[gmx-users] velocity generation in Gromacs 2016 Kukol, Andreas
[gmx-users] domain decomposition error in the energy minimization step Kutzner, Carsten
[gmx-users] domain decomposition error in the energy minimization step Kutzner, Carsten
[gmx-users] domain decomposition error in the energy minimization step Kutzner, Carsten
[gmx-users] [MGMS-DS]: Molecular Modelling Workshop March 27-29, 2017 in Erlangen, Germany Harald Lanig
[gmx-users] about potential energy calculation Anders Støttrup Larsen
[gmx-users] ACPYPE now works with GAFF2 Anders Støttrup Larsen
[gmx-users] ACPYPE now works with GAFF2 Anders Støttrup Larsen
[gmx-users] Deletion of Lipids During InflateGro? Justin Lemkul
[gmx-users] mdrun initialises, fails to run, no error message Justin Lemkul
[gmx-users] couple-intramol Justin Lemkul
[gmx-users] force calculations in PMF Justin Lemkul
[gmx-users] Bond lengths Justin Lemkul
[gmx-users] couple-intramol Justin Lemkul
[gmx-users] couple-intramol Justin Lemkul
[gmx-users] Index file group selection and gmx covar error Justin Lemkul
[gmx-users] How can I calculate Potential Energy of the segment divided by index file? Justin Lemkul
[gmx-users] Protein-complex simulation Justin Lemkul
[gmx-users] Regarding gromacs commands.. Justin Lemkul
[gmx-users] Save the velocities a subset of atoms in a trr file during a simulation Justin Lemkul
[gmx-users] Fix the residues Justin Lemkul
[gmx-users] window spacing in umbrella sampling Justin Lemkul
[gmx-users] Fix the residues Justin Lemkul
[gmx-users] Gromacs Simulation Question Justin Lemkul
[gmx-users] REg MD results Justin Lemkul
[gmx-users] Topology parameters for ligand Justin Lemkul
[gmx-users] pulling protein-ligand complex Justin Lemkul
[gmx-users] pulling protein-ligand complex Justin Lemkul
[gmx-users] pulling protein-ligand complex Justin Lemkul
[gmx-users] pulling protein-ligand complex Justin Lemkul
[gmx-users] pulling protein-ligand complex Justin Lemkul
[gmx-users] Topology parameters for ligand Justin Lemkul
[gmx-users] Regarding gromacs commands.. Justin Lemkul
[gmx-users] pulling protein-ligand complex Justin Lemkul
[gmx-users] pulling protein-ligand complex Justin Lemkul
[gmx-users] Protein-ligand complex simulation Justin Lemkul
[gmx-users] Mycobacterium cell wall protein Justin Lemkul
[gmx-users] How to choose z component of two groups Justin Lemkul
[gmx-users] Topology parameters for ligand Justin Lemkul
[gmx-users] pulling protein-ligand complex Justin Lemkul
[gmx-users] Error in leaprc.ff14SB (Amber14) Justin Lemkul
[gmx-users] Topology parameters for ligand Justin Lemkul
[gmx-users] Adding FE2+ or FE3+ into the system Justin Lemkul
[gmx-users] Adding a new(modefied) fatty acid to charm 36 force field. Justin Lemkul
[gmx-users] Adding FE2+ parameters Justin Lemkul
[gmx-users] REg MD results Justin Lemkul
[gmx-users] rlist, rcolumb, and rvdw Justin Lemkul
[gmx-users] Fwd: LJ cut-offs Justin Lemkul
[gmx-users] protein XYZ dimension function of time Justin Lemkul
[gmx-users] [gmx-developers] executing mdp file--error Justin Lemkul
[gmx-users] rlist, rcolumb, and rvdw Justin Lemkul
[gmx-users] Fwd: LJ cut-offs Justin Lemkul
[gmx-users] Fwd: LJ cut-offs Justin Lemkul
[gmx-users] Fwd: LJ cut-offs Justin Lemkul
[gmx-users] Fwd: LJ cut-offs Justin Lemkul
[gmx-users] ERROR IN GROMPP Justin Lemkul
[gmx-users] MM dihedral scanning Justin Lemkul
[gmx-users] MM dihedral scanning Justin Lemkul
[gmx-users] REGARDING PROTEIN LIGAND SIMULATION Justin Lemkul
[gmx-users] MM dihedral scanning Justin Lemkul
[gmx-users] MM dihedral scanning Justin Lemkul
[gmx-users] Fwd: protein-ligand complex simulation Justin Lemkul
[gmx-users] MM dihedral scanning Justin Lemkul
[gmx-users] extracting a list of frames from a trajectory Justin Lemkul
[gmx-users] MM dihedral scanning Justin Lemkul
[gmx-users] Pulling Mechanics Justin Lemkul
[gmx-users] Protein-Ligand Complex MD simulation ; Command for Number of Hydrogen bond plo Justin Lemkul
[gmx-users] permeation events- ion channels in bilayer Justin Lemkul
[gmx-users] Adding new residue - modified LYS Justin Lemkul
[gmx-users] pulling protein-ligand complex Justin Lemkul
[gmx-users] Topology for Ligand Justin Lemkul
[gmx-users] position restrains Justin Lemkul
[gmx-users] Fatal error: Unknown bond_atomtype cn9 in Charmm27 Justin Lemkul
[gmx-users] PREPARING THE RESIDUE TOPOLOGY FILE Justin Lemkul
[gmx-users] Fatal error: Unknown bond_atomtype cn9 in Charmm27 Justin Lemkul
[gmx-users] Regarding topology... Justin Lemkul
[gmx-users] Pulling Mechanics Justin Lemkul
[gmx-users] Regarding topology... Justin Lemkul
[gmx-users] converting .gro trajectory to .pdb Justin Lemkul
[gmx-users] MM dihedral scanning Justin Lemkul
[gmx-users] MM dihedral scanning Justin Lemkul
[gmx-users] Using newly defined residue to neutralize the system Justin Lemkul
[gmx-users] Segmentation fault error during run Justin Lemkul
[gmx-users] Using newly defined residue to neutralize the system Justin Lemkul
[gmx-users] dihedral MM scan Justin Lemkul
[gmx-users] dihedral MM scan Justin Lemkul
[gmx-users] How to concatenate tpr files? Justin Lemkul
[gmx-users] Atomtype CG311 not found Justin Lemkul
[gmx-users] topology file Justin Lemkul
[gmx-users] topology file Justin Lemkul
[gmx-users] velocity generation in Gromacs 2016 Justin Lemkul
[gmx-users] It is protein and ligand...Fwd: Protein-Ligand Complex MD simulation : Number of Hydrogen bond ; Options to Choose Justin Lemkul
[gmx-users] dihedral MM scan Justin Lemkul
[gmx-users] Gro file does not match topology file... continue Justin Lemkul
[gmx-users] Gro file does not match topology file... continue Justin Lemkul
[gmx-users] Gro file does not match topology file... continue Justin Lemkul
[gmx-users] setting tc-grps and gen-vel Justin Lemkul
[gmx-users] having problem with topology file Justin Lemkul
[gmx-users] Pulling occurs in the smaller side of reaction coordinate Justin Lemkul
[gmx-users] domain decomposition problems Justin Lemkul
[gmx-users] Too many error at first step Justin Lemkul
[gmx-users] Too many error at first step Justin Lemkul
[gmx-users] Metalloenzyme MD Justin Lemkul
[gmx-users] About gromacs density command Justin Lemkul
[gmx-users] PMF simulation in Gromacs 2016.1 Li, Shi
[gmx-users] forward and backward states for the binding free energy energy Hannes Loeffler
[gmx-users] Adding FE2+ or FE3+ into the system Hannes Loeffler
[gmx-users] Adding FE2+ parameters Hannes Loeffler
[gmx-users] Having WCA bonded interaction with FENE potential ARNAB MUKHERJEE
[gmx-users] Using backward.py with Gromacs 5.x? SRINIVAS MUSHNOORI
[gmx-users] Using backward.py with Gromacs 5.x? SRINIVAS MUSHNOORI
[gmx-users] Position restraints umbrella sampling Emil Marklund
[gmx-users] generation of ions additional to solvent molecules Erik Marklund
[gmx-users] Creating a temperature gradient in water Erik Marklund
[gmx-users] Simulation in vacuum Erik Marklund
[gmx-users] Problem with the autocorrelation of Rg Erik Marklund
[gmx-users] Problem with the autocorrelation of Rg Erik Marklund
[gmx-users] Problem with the autocorrelation of Rg Erik Marklund
[gmx-users] How to concatenate tpr files? Erik Marklund
[gmx-users] simulation of ternary complex Erik Marklund
[gmx-users] Farideh Khamseh shared "profileNH2.xlsx" with you Erik Marklund
[gmx-users] Dynamics Erik Marklund
[gmx-users] (no subject) Erik Marklund
[gmx-users] permeation events- ion channels in bilayer Alex Mathew
[gmx-users] Cyclic Peptide Construction using pdb2gmx issue Sarah McCartan
[gmx-users] Adding a new(modefied) fatty acid to charm 36 force field. Tushar Ranjan Moharana
[gmx-users] pulling protein-ligand complex abhisek Mondal
[gmx-users] pulling protein-ligand complex abhisek Mondal
[gmx-users] pulling protein-ligand complex abhisek Mondal
[gmx-users] pulling protein-ligand complex abhisek Mondal
[gmx-users] pulling protein-ligand complex abhisek Mondal
[gmx-users] pulling protein-ligand complex abhisek Mondal
[gmx-users] pulling protein-ligand complex abhisek Mondal
[gmx-users] pulling protein-ligand complex abhisek Mondal
[gmx-users] mail stuck for moderator approval abhisek Mondal
[gmx-users] mail stuck for moderator approval abhisek Mondal
[gmx-users] pulling protein-ligand complex abhisek Mondal
[gmx-users] Regarding gromacs commands.. Dilip H N
[gmx-users] Regarding gromacs commands.. Dilip H N
[gmx-users] Regarding gromacs commands.. Dilip H N
[gmx-users] Regarding gromacs commands.. Dilip H N
[gmx-users] Regarding gromacs commands.. Dilip H N
[gmx-users] Fwd: Regarding gromacs Dilip H N
[gmx-users] Gromacs Dilip H N
[gmx-users] Gromacs Dilip H N
[gmx-users] Regarding topology... Dilip H N
[gmx-users] Regarding topology... Dilip H N
[gmx-users] Regarding topology... Dilip H N
[gmx-users] Exploding temp/pressure. Nash, Anthony
[gmx-users] gmx spatial Christopher Neale
[gmx-users] g_spatial Problem Christopher Neale
[gmx-users] Pulling ligand out of protein for umbrella sampling Christopher Neale
[gmx-users] Protein-surface interaction during flow Christopher Neale
[gmx-users] Protein-surface interaction during flow Christopher Neale
[gmx-users] fitting of the RMSD matrix Mike Nemec
[gmx-users] Index file group selection and gmx covar error Aditya Padhi
[gmx-users] converting pdb file to gromacs input file Sotirios Dionysios I. Papadatos
[gmx-users] European Hardware Vendors Sotirios Dionysios I. Papadatos
[gmx-users] Gro file does not match topology Sotirios Dionysios I. Papadatos
[gmx-users] Gro file does not match topology Sotirios Dionysios I. Papadatos
[gmx-users] forward and backward states for the binding free energy energy Qasim Pars
[gmx-users] couple-intramol Qasim Pars
[gmx-users] couple-intramol Qasim Pars
[gmx-users] domain decomposition error in the energy minimization step Qasim Pars
[gmx-users] domain decomposition error in the energy minimization step Qasim Pars
[gmx-users] Software inconsistency error with version 2016.1 Qasim Pars
[gmx-users] Using newly defined residue to neutralize the system Sajeewa Pemasinghe
[gmx-users] Using newly defined residue to neutralize the system Sajeewa Pemasinghe
[gmx-users] Using newly defined residue to neutralize the system Sajeewa Pemasinghe
[gmx-users] CG run on GPU Atila Petrosian
[gmx-users] rlist, rcolumb, and rvdw Thomas Piggot
[gmx-users] Fwd: LJ cut-offs Thomas Piggot
[gmx-users] About GTX-Titan-X(Pascal) Szilárd Páll
[gmx-users] HOW TO RUN GROMACS IN WINDOWS 7 Szilárd Páll
[gmx-users] Specs for GPU box Szilárd Páll
[gmx-users] Specs for GPU box Szilárd Páll
[gmx-users] Specs for GPU box Szilárd Páll
[gmx-users] Specs for GPU box Szilárd Páll
[gmx-users] Linker error during GMX make Szilárd Páll
[gmx-users] having problem with topology file Neda Rafiee
[gmx-users] having problem with topology file Neda Rafiee
[gmx-users] Deletion of Lipids During InflateGro? Sanim Rahman
[gmx-users] gromacs.org_gmx-users Digest, Vol 153, Issue 12 Nivedita Rai
[gmx-users] Protein-complex simulation Nivedita Rai
[gmx-users] Protein-ligand complex simulation Nivedita Rai
[gmx-users] Fwd: protein-ligand complex simulation Nivedita Rai
[gmx-users] LJ cut-offs Mohsen Ramezanpour
[gmx-users] Fwd: LJ cut-offs Mohsen Ramezanpour
[gmx-users] rlist, rcolumb, and rvdw Mohsen Ramezanpour
[gmx-users] Fwd: LJ cut-offs Mohsen Ramezanpour
[gmx-users] Fwd: LJ cut-offs Mohsen Ramezanpour
[gmx-users] Fwd: LJ cut-offs Mohsen Ramezanpour
[gmx-users] rlist, rcolumb, and rvdw Mohsen Ramezanpour
[gmx-users] MM dihedral scanning Mohsen Ramezanpour
[gmx-users] MM dihedral scanning Mohsen Ramezanpour
[gmx-users] MM dihedral scanning Mohsen Ramezanpour
[gmx-users] MM dihedral scanning Mohsen Ramezanpour
[gmx-users] MM dihedral scanning Mohsen Ramezanpour
[gmx-users] MM dihedral scanning Mohsen Ramezanpour
[gmx-users] MM dihedral scanning Mohsen Ramezanpour
[gmx-users] MM dihedral scanning Mohsen Ramezanpour
[gmx-users] MM dihedral scanning Mohsen Ramezanpour
[gmx-users] MM dihedral scanning Mohsen Ramezanpour
[gmx-users] dihedral MM scan Mohsen Ramezanpour
[gmx-users] dihedral MM scan Mohsen Ramezanpour
[gmx-users] Dihedral Population Analysis -Index file Mohsen Ramezanpour
[gmx-users] Dihedral Population Analysis -Index file Mohsen Ramezanpour
[gmx-users] dihedral MM scan Mohsen Ramezanpour
[gmx-users] Dihedral Population Analysis -Index file Mohsen Ramezanpour
[gmx-users] dihedral MM scan Mohsen Ramezanpour
[gmx-users] dihedral MM scan Mohsen Ramezanpour
[gmx-users] Gromacs Simulation Question Academic Research
[gmx-users] Gromacs Simulation Question Zheng Ruan
[gmx-users] Topology for Ligand RAHUL SURESH
[gmx-users] position restrains RAHUL SURESH
[gmx-users] topology file RAHUL SURESH
[gmx-users] topology file RAHUL SURESH
[gmx-users] topology file RAHUL SURESH
[gmx-users] GPU file RAHUL SURESH
[gmx-users] GPU file RAHUL SURESH
[gmx-users] VMD RAHUL SURESH
[gmx-users] VMD RAHUL SURESH
[gmx-users] VMD RAHUL SURESH
[gmx-users] Dynamics RAHUL SURESH
[gmx-users] Dynamics RAHUL SURESH
[gmx-users] Dynamics RAHUL SURESH
[gmx-users] Dynamics RAHUL SURESH
[gmx-users] generation of ions additional to solvent molecules Raag Saluja
[gmx-users] Regression test error in gromacs 5.1.4 installation Abhisheak Sharma
[gmx-users] Pulling ligand out of protein for umbrella sampling Suhaib Shekfeh
[gmx-users] relative reorientation calculation Md. Imrul Reza Shishir
[gmx-users] Adding new residue - modified LYS Dan Si
[gmx-users] About the number of step in Argon Molecular Dynamic -Phase transition Romulo Leoncio Cruz Simbron
[gmx-users] About the number of step in Argon Molecular Dynamic -Phase transition Romulo Leoncio Cruz Simbron
[gmx-users] About the number of step in Argon Molecular Dynamic -Phase transition Romulo Leoncio Cruz Simbron
[gmx-users] Protein-surface interaction during flow Smith, Micholas D.
[gmx-users] Protein-surface interaction during flow Smith, Micholas D.
[gmx-users] Protein-surface interaction during flow Smith, Micholas D.
[gmx-users] Protein-surface interaction during flow Smith, Micholas D.
[gmx-users] Gromacs David van der Spoel
[gmx-users] extracting a list of frames from a trajectory David van der Spoel
[gmx-users] g_membed in 5.1.4? David van der Spoel
[gmx-users] g_membed in 5.1.4? David van der Spoel
[gmx-users] REg MD results Parul Raj Srivastava
[gmx-users] REg MD results Parul Raj Srivastava
[gmx-users] Regarding g_energy of heterogenous systems Peter Stern
[gmx-users] mdrun initialises, fails to run, no error message Natalie Tatum
[gmx-users] mdrun initialises, fails to run, no error message Natalie Tatum
[gmx-users] mdrun initialises, fails to run, no error message Natalie Tatum
[gmx-users] mdrun initialises, fails to run, no error message Natalie Tatum
[gmx-users] Mycobacterium cell wall protein Shanmuga Priya V.G
[gmx-users] simulations with wall potential Beibei Wang
[gmx-users] Cannot obtain center-of-mass radial distribution using Gromacs 2016.1 Boning Wu
[gmx-users] temperature coupling groups for homogeneous mixtures/ ionic liquids? Boning Wu
[gmx-users] Simulated Tempering Issues Alexander Yang
[gmx-users] Pulling Mechanics Alexander Yang
[gmx-users] Pulling Mechanics Alexander Yang
[gmx-users] Pulling Mechanics Alexander Yang
[gmx-users] HB analysis at surfaces Salman Zarrini
[gmx-users] Atomtype CG311 not found Poncho Arvayo Zatarain
[gmx-users] Gro file does not match topology Poncho Arvayo Zatarain
[gmx-users] Gro file does not match topology file... continue Poncho Arvayo Zatarain
[gmx-users] About gromacs density command Poncho Arvayo Zatarain
[gmx-users] How can I calculate Potential Energy of the segment divided by index file? Amir Zeb
[gmx-users] Free energy calculation of protein and drug Amir Zeb
[gmx-users] Free energy calculation of protein and drug Amir Zeb
[gmx-users] Free energy calculation of protein and drug Amir Zeb
[gmx-users] Free energy calculation of protein and drug Amir Zeb
[gmx-users] Fix the residues Amir Zeb
[gmx-users] REGARDING TOPOLOGY FILE Amir Zeb
[gmx-users] REGARDING TOPOLOGY FILE Amir Zeb
[gmx-users] REGARDING TOPOLOGY FILE Amir Zeb
[gmx-users] water sphere formation Amir Zeb
[gmx-users] simulation of ternary complex Amir Zeb
[gmx-users] Side chain distance Amir Zeb
[gmx-users] Freezing the solute Jernej Zidar
[gmx-users] The Rg does not change at all during the umbrella sampling faride badalkhani
[gmx-users] The Rg does not change during the umbrella sampling faride badalkhani
[gmx-users] window spacing in umbrella sampling faride badalkhani
[gmx-users] Problem with the autocorrelation of Rg faride badalkhani
[gmx-users] Problem with the autocorrelation of Rg faride badalkhani
[gmx-users] Problem with the autocorrelation of Rg faride badalkhani
[gmx-users] Problem with the autocorrelation of Rg faride badalkhani
[gmx-users] Problem with the autocorrelation of Rg faride badalkhani
[gmx-users] Problem with the autocorrelation of Rg faride badalkhani
[gmx-users] Problem with the autocorrelation of Rg faride badalkhani
[gmx-users] Farideh Khamseh shared "profileNH2.xlsx" with you faride badalkhani
[gmx-users] Pulling occurs in the smaller side of reaction coordinate faride badalkhani
[gmx-users] force calculations in PMF calculations deepak bapat
[gmx-users] force calculations in PMF deepak bapat
[gmx-users] force calculations in PMF deepak bapat
[gmx-users] force calculations in PMF deepak bapat
[gmx-users] force calculations in PMF deepak bapat
[gmx-users] GROMACS 4.6.4 vs GROMACS 5.1.2 amitbehra at chemeng.iisc.ernet.in
[gmx-users] How the default parameters for PME (particle mesh Ewald) are chosen? Dawid das
[gmx-users] How the default parameters for PME (particle mesh Ewald) are chosen? Dawid das
[gmx-users] How the default parameters for PME (particle mesh Ewald) are chosen? Dawid das
[gmx-users] Fwd: LJ cut-offs Dawid das
[gmx-users] Fwd: LJ cut-offs Dawid das
[gmx-users] Fwd: LJ cut-offs Dawid das
[gmx-users] Fwd: LJ cut-offs Dawid das
[gmx-users] converting .gro trajectory to .pdb Dawid das
[gmx-users] protein XYZ dimension function of time atanu das
[gmx-users] protein XYZ dimension function of time atanu das
[gmx-users] protein XYZ dimension function of time atanu das
[gmx-users] Excluded Volume Effect atanu das
[gmx-users] G_ENERGY COMMAND gozde ergin
[gmx-users] Position restraints umbrella sampling gozde ergin
[gmx-users] Segmentation fault in MDRUN gozde ergin
[gmx-users] forward and backward states for the binding free energy energy qasimpars at gmail.com
[gmx-users] couple-intramol qasimpars at gmail.com
[gmx-users] domain decomposition error in the energy minimization step qasimpars at gmail.com
[gmx-users] setting tc-grps and gen-vel qasimpars at gmail.com
[gmx-users] Manual refinement of ATB topologies ? Sim gmx
[gmx-users] K+ ions in gromos53a6 FF ? Sim gmx
[gmx-users] How to concatenate tpr files? leila karami
[gmx-users] How to concatenate tpr files? leila karami
[gmx-users] How to concatenate tpr files? leila karami
[gmx-users] Free energy calculation of protein and ligand tasneem kausar
[gmx-users] Free energy calculation of protein and ligand tasneem kausar
[gmx-users] Free energy calculation of protein and ligand tasneem kausar
[gmx-users] Free energy calculation of protein and drug tasneem kausar
[gmx-users] Free energy calculation of protein and drug tasneem kausar
[gmx-users] Free energy calculation of protein and drug tasneem kausar
[gmx-users] Free energy calculation of protein and drug tasneem kausar
[gmx-users] Free energy calculation of protein and drug tasneem kausar
[gmx-users] Topology parameters for ligand tasneem kausar
[gmx-users] Topology parameters for ligand tasneem kausar
[gmx-users] Topology parameters for ligand tasneem kausar
[gmx-users] Topology parameters for ligand tasneem kausar
[gmx-users] REGARDING TOPOLOGY FILE tasneem kausar
[gmx-users] REGARDING TOPOLOGY FILE tasneem kausar
[gmx-users] REGARDING TOPOLOGY FILE tasneem kausar
[gmx-users] Creating a temperature gradient in water ibrahim khalil
[gmx-users] Results analysis of gromacs by VMD. maria khan
[gmx-users] simulation of ternary complex maria khan
[gmx-users] Fix the residues liming_52
[gmx-users] Fix the residues liming_52
[gmx-users] Adding FE2+ or FE3+ into the system liming_52
[gmx-users] Adding FE2+ or FE3+ into the system liming_52
[gmx-users] Adding FE2+ or FE3+ into the system liming_52
[gmx-users] gromacs in cgywin liming_52
[gmx-users] REGARDING TOPOLOGY FILE liming_52
[gmx-users] Please send me the source of acpype script liming_52
[gmx-users] NOTE: Cannot set thread affinities on the current platform. liming_52
[gmx-users] VMD jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Dynamics jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Dynamics jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] replica exchange: checkpoint file not getting generated shivangi nangia
[gmx-users] G_ENERGY COMMAND asaffarhi at post.tau.ac.il
[gmx-users] introduction to research on free energies asaffarhi at post.tau.ac.il
[gmx-users] Bond lengths suniba shuaib
[gmx-users] installation problems with gromacs-2016.1 sunyeping
[gmx-users] Simulation in vacuum Мижээ Батсайхан
[gmx-users] Simulation in vacuum Мижээ Батсайхан
[gmx-users] Simulation in vacuum Мижээ Батсайхан
[gmx-users] How can I calculate Potential Energy of the segment divided by index file? 大木啓輔
[gmx-users] About GTX-Titan-X(Pascal) 양창원
[gmx-users] About GTX-Titan-X(Pascal) 양창원

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