September 2010 Archives by author

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Starting: Wed Sep 1 00:31:01 CEST 2010
Ending: Thu Sep 30 23:58:00 CEST 2010
Messages: 840

[gmx-users] charmm to gromacs nonbonded parameters after conversion ABEL Stephane 175950
[gmx-users] RE : gmx-users Digest, Vol 77, Issue 71 ABEL Stephane 175950
[gmx-users] CHARMM -> gromacs epsilon and sigma conversiion factors ABEL Stephane 175950
[gmx-users] CHARMM -> gromacs epsilon and sigma conversiion ABEL Stephane 175950
[gmx-users] A common error Atom O11 in residue bDM 1 was not found in rtp entry ABEL Stephane 175950
[gmx-users] A common error Atom O11 in residue bDM 1 was ABEL Stephane 175950
[gmx-users] Re: A common error Atom O11 in residue bDM 1 was ABEL Stephane 175950
[gmx-users] Error : There is no domain decomposition for 4 nodes that compatible with the given box ABEL Stephane 175950
[gmx-users] Error : There is no domain decomposition for ABEL Stephane 175950
[gmx-users] Re: Error : There is no domain decomposition for .... ABEL Stephane 175950
[gmx-users] RE : gmx-users Digest, Vol 77, Issue 201 ABEL Stephane 175950
[gmx-users] Newest version of Gromacs 4.5 installation Mark Abraham
[gmx-users] Interactions regarding Mark Abraham
[gmx-users] Problem with installing mdrun-gpu in Gromacs-4.5 Mark Abraham
[gmx-users] Restart Replica Exchange Mark Abraham
[gmx-users] incomplete frame Mark Abraham
[gmx-users] incomplete frame Mark Abraham
[gmx-users] Problem after tranferred CHARMM c36 to Gromacs Mark Abraham
[gmx-users] Protein stability using MARTINI Mark Abraham
[gmx-users] the broken of the molecules Mark Abraham
[gmx-users] pdb2gmx -chainsep vs -merge Mark Abraham
[gmx-users] g_covar & g_anaeig problems Mark Abraham
[gmx-users] Restarts: Truncation of file *.xtc failed Mark Abraham
[gmx-users] Re: Restarts: Truncation of file *.xtc failed Mark Abraham
[gmx-users] pdb2gmx -chainsep vs -merge Mark Abraham
[gmx-users] g_covar & g_anaeig problems Mark Abraham
[gmx-users] Tables and forcefield parameters Mark Abraham
[gmx-users] reg compilation problem in Mopac gromacs Mark Abraham
[gmx-users] dihedrals potential as a expansion of cosine funtions Mark Abraham
[gmx-users] Re: multiplication of lambda constant with LJ potential affecting only solvent. Mark Abraham
[gmx-users] mdyn/A to kJ/mol rad2 Mark Abraham
[gmx-users] tip5p.itp in Charmm Mark Abraham
[gmx-users] tip5p.itp in Charmm Mark Abraham
[gmx-users] selected forces Mark Abraham
[gmx-users] parallel run problem for nwall Mark Abraham
[gmx-users] question about the format of [atomtypes] in ffnonbond.itp Mark Abraham
[gmx-users] strange jumping in the frames Mark Abraham
[gmx-users] Protein out of the box (not PBC problem) Mark Abraham
[gmx-users] OWT5 not found in Charmmff Mark Abraham
[gmx-users] charmm to gromacs nonbonded parameters after conversion Mark Abraham
[gmx-users] PBS script Mark Abraham
Re: [gmx-users] RE : gmx-users Digest, Vol 77, Issue 71 Mark Abraham
[gmx-users] FEP top file setup... Mark Abraham
[gmx-users] atom type parameters Mark Abraham
[gmx-users] reg grompp error in QM/MM of mopac gromacs Mark Abraham
[gmx-users] minimization quagmire Mark Abraham
[gmx-users] Re Multiple Chain Mark Abraham
[gmx-users] Re Multiple Chain Mark Abraham
[gmx-users] Tabulated potentials and normal nonbonded interaction at the same time Mark Abraham
[gmx-users] Wrtiing pair interaction energy on the fly Mark Abraham
[gmx-users] top directory can be split or not? Mark Abraham
[gmx-users] Re: Tabulated potentials and normal nonbonded interaction at the same time Mark Abraham
[gmx-users] rerun warning Mark Abraham
[gmx-users] rerun warning Mark Abraham
[gmx-users] #ifndef FLEXIBLE or #ifdef FLEXIBLE Mark Abraham
[gmx-users] Extending REMD simulation Mark Abraham
[gmx-users] Problem with pdb2gmx and a new residue Mark Abraham
[gmx-users] Problem with pdb2gmx and a new residue Mark Abraham
[gmx-users] error on compilation on BlueGene/P Mark Abraham
[gmx-users] error on compilation on BlueGene/P Mark Abraham
[gmx-users] error on compilation on BlueGene/P Mark Abraham
[gmx-users] Problems with coupling groups in gas phase simulations Mark Abraham
[gmx-users] ffyw3f library not found.. Mark Abraham
[gmx-users] Reg: Putting molecules on one side of the box Mark Abraham
[gmx-users] fftw and configure in 4.0.7 vs 4.5.1 Mark Abraham
[gmx-users] make_ndx: execlude one group from another Mark Abraham
[gmx-users] ffyw3f library not found.. Mark Abraham
[gmx-users] Gromacs 4.0.7 failing in parallel mode Mark Abraham
[gmx-users] Psuedo ONIOM gromacs MD run Mark Abraham
[gmx-users] Hardware-specific crash with 4.5.1 Mark Abraham
[gmx-users] Hardware-specific crash with 4.5.1 Mark Abraham
[gmx-users] Compilation error - GROMACS 4.5.1 Mark Abraham
[gmx-users] topology file for two molecules Mark Abraham
[gmx-users] distance restrained D simulations Mark Abraham
[gmx-users] Error : There is no domain decomposition for Mark Abraham
[gmx-users] Re: Error : There is no domain decomposition for .... Mark Abraham
[gmx-users] NAMD simulation in Gromacs Mark Abraham
[gmx-users] Free Energy Calculation Mark Abraham
[gmx-users] error on compilation on BlueGene/P Fabio Affinito
[gmx-users] error on compilation on BlueGene/P Fabio Affinito
[gmx-users] error on compilation on BlueGene/P Fabio Affinito
[gmx-users] error on compilation on BlueGene/P Fabio Affinito
[gmx-users] fftw and configure in 4.0.7 vs 4.5.1 Fabio Affinito
[gmx-users] ffyw3f library not found.. Fabio Affinito
[gmx-users] ffyw3f library not found.. Fabio Affinito
[gmx-users] hessian.mtx----> readable format Vishal Agarwal
[gmx-users] hessian.mtx----> readable format Vishal Agarwal
[gmx-users] Re: multiplication of lambda constant with LJ potential affecting only solvent. Navjeet Ahalawat
[gmx-users] git gromacs Alan
[gmx-users] git gromacs Alan
[gmx-users] git gromacs Alan
[gmx-users] gmx 4.5.1 and opemm not compiling on Mac SL Alan
[gmx-users] pdb2gmx gmx 4.5: issues with atom name in last column Alan
[gmx-users] please help, cannot compile gmx 4.5 openmm Alan
[gmx-users] please help, cannot compile gmx 4.5 openmm Alan
[gmx-users] an example to test mdrun-gpu x mdrun Alan
[gmx-users] MD on docked complex using AMBER FF Alan
[gmx-users] MD on docked complex using AMBER FF Alan
[gmx-users] ffamber03 H0 atomtype in 4.5.1 William Joseph Allen
[gmx-users] Gromacs-4.5 (final) is out! Rossen Apostolov
[gmx-users] Please test the new Gromacs-4.5! Rossen Apostolov
[gmx-users] Problem with installing mdrun-gpu in Gromacs-4.5 Rossen Apostolov
[gmx-users] Problem with installing mdrun-gpu in Gromacs-4.5 Rossen Apostolov
[gmx-users] Please test the new Gromacs-4.5! Rossen Apostolov
[gmx-users] Please test the new Gromacs-4.5! Rossen Apostolov
[gmx-users] Please test the new Gromacs-4.5! Rossen Apostolov
[gmx-users] Please test the new Gromacs-4.5! Rossen Apostolov
[gmx-users] git gromacs Rossen Apostolov
[gmx-users] please help, cannot compile gmx 4.5 openmm Rossen Apostolov
[gmx-users] please help, cannot compile gmx 4.5 openmm Rossen Apostolov
[gmx-users] revive gmx-announce Rossen Apostolov
[gmx-users] an example to test mdrun-gpu x mdrun Rossen Apostolov
[gmx-users] vanadium non-bonded parameters Alexandre Suman de Araujo
[gmx-users] Umbrella sampling question Aswathy
[gmx-users] Umbrella sampling question Aswathy
[gmx-users] Required Jafar Azamat
[gmx-users] strange jumping in the frames Fahimeh Baftizadeh Baghal
[gmx-users] g_hbond Fahimeh Baftizadeh Baghal
[gmx-users] Salt concentration Anthony Cruz Balberdi
[gmx-users] Salt concentration Anthony Cruz Balberdi
[gmx-users] g_correlation for version 4.0.7 Sanchari Banerjee
[gmx-users] Generalized Born segfaults with v4.5.1 Silvio a Beccara
[gmx-users] Generalized Born segfaults with v4.5.1 Silvio a Beccara
[gmx-users] force field parameters for lipids on lipidbook.bioch.ox.ac.uk Oliver Beckstein
[gmx-users] g_covar & g_anaeig problems Sebastian Breuers
[gmx-users] g_covar & g_anaeig problems Sebastian Breuers
[gmx-users] cubic spline and continuous derivatives Floris Buelens
[gmx-users] Phd positions Giovanni Bussi
[gmx-users] rlist and rlistlong and grompp notes in gmx451 Carlo Camilloni
[gmx-users] rlist and rlistlong in gmx451 Carlo Camilloni
[gmx-users] How to select atoms dynamically Elton Carvalho
[gmx-users] Re Multiple Chains Elton Carvalho
[gmx-users] dihedrals potential as a expansion of cosine funtions Javier Cerezo
[gmx-users] Overflow problem with test-particle insertion Javier Cerezo
[gmx-users] Re: x2top problem of dealing with spc216 water Vitaly Chaban
[gmx-users] Re: reg Mopac gromacs compilation problem Vitaly Chaban
[gmx-users] force field to freeze/evaporate Vitaly Chaban
[gmx-users] Post doctoral positions available in theoretical physical chemistry&molecular simulation Vitaly Chaban
[gmx-users] Re: rotational correlation function Vitaly Chaban
[gmx-users] Re: rotational correlation function Vitaly Chaban
[gmx-users] Re: rotational correlation function Vitaly Chaban
[gmx-users] local pressure Vitaly Chaban
[gmx-users] electrostatics with non-periodic system Vitaly Chaban
[gmx-users] Restarts: Truncation of file *.xtc failed Yongchul Chung
[gmx-users] Output per-group kinetic energy Anthony Costa
[gmx-users] Output per-group kinetic energy Anthony Costa
[gmx-users] Output per-group kinetic energy Anthony Costa
[gmx-users] D-proline Anthony Costa
[gmx-users] Question about building and testing on imac Silvia Crivelli
[gmx-users] g_rdf between bonded and nonbonded groups Emily Curtis
[gmx-users] g_rdf between bonded and nonbonded groups Emily Curtis
[gmx-users] res_com in g_rdf Emily Curtis
[gmx-users] Overflow problem with test-particle insertion Kevin Daly
[gmx-users] Overflow problem with test-particle insertion Kevin Daly
[gmx-users] Overflow problem with test-particle insertion Kevin Daly
[gmx-users] Overflow problem with test-particle insertion Kevin Daly
[gmx-users] Section 5.3.3 in manuals 3.3, 4.0, 4.5 - Old description of format of atomtyoes João M. Damas
[gmx-users] mdyn/A to kJ/mol rad2 Nilesh Dhumal
[gmx-users] Please test the new Gromacs-4.5! Florian Dommert
[gmx-users] Please test the new Gromacs-4.5! Florian Dommert
[gmx-users] Please test the new Gromacs-4.5! Florian Dommert
[gmx-users] Please test the new Gromacs-4.5! Florian Dommert
[gmx-users] Reg: Gromacs binary liquid-liquid simulation Florian Dommert
[gmx-users] MPI Florian Dommert
[gmx-users] MPI and dual-core laptop Florian Dommert
[gmx-users] Grompp Error : Segmentation fault Florian Dommert
[gmx-users] g_helix problem Laercio Pol Fachin
[gmx-users] g_wham: "Pull geometry direction_periodic not supported" Eudes Fileti
[gmx-users] g_clustsize not recognize the -mol option and ignore the index file Eudes Fileti
[gmx-users] Amb2gmx Charlie Forde
[gmx-users] genbox and martini, ethanol solvent Pim Frederix
[gmx-users] GFP Simulation Rama G
[gmx-users] atom type parameters Ramachandran G
[gmx-users] unit conversions Ramachandran G
[gmx-users] unit conversions Ramachandran G
[gmx-users] unit conversions Ramachandran G
[gmx-users] unit conversions Ramachandran G
[gmx-users] Problem with pdb2gmx and a new residue Ramachandran G
[gmx-users] viscosity calculation Warren Gallin
[gmx-users] x2top problem of dealing with spc216 water Yi Gao
[gmx-users] x2top problem of dealing with spc216 water Yi Gao
[gmx-users] x2top problem of dealing with spc216 water Yi Gao
[gmx-users] x2top problem of dealing with spc216 water Yi Gao
[gmx-users] parallel run problem for nwall Yi Gao
[gmx-users] parallel run problem for nwall Yi Gao
[gmx-users] Bioinformatics Symposium at C-DAC, Pune Anirban Ghosh
[gmx-users] WHAM Anirban Ghosh
[gmx-users] WHAM Anirban Ghosh
[gmx-users] reg QM/MM mdrun error Timo M.D. Graen
[gmx-users] reg QM/MM mdrun error Timo M.D. Graen
[gmx-users] Re: eg compilation problem in Mopac gromacs (vidhya sankar) Gerrit Groenhof
[gmx-users] QM/MM topology fiels problem Gerrit Groenhof
[gmx-users] Re: gmx-users Digest, Vol 77, Issue 142 Gerrit Groenhof
[gmx-users] selected forces Ali Hassanali
[gmx-users] Is it possible to use the standard functional forms for the potentials and tabulated ones at the same time? Claudia Herbers
[gmx-users] Restart Replica Exchange Berk Hess
[gmx-users] g_polystat Berk Hess
[gmx-users] grompp_d and mdrun_d issues with GBSA and normal mode analysis Berk Hess
[gmx-users] Overflow problem with test-particle insertion Berk Hess
[gmx-users] Overflow problem with test-particle insertion Berk Hess
[gmx-users] Overflow problem with test-particle insertion Berk Hess
[gmx-users] Overflow problem with test-particle insertion Berk Hess
[gmx-users] Overflow problem with test-particle insertion Berk Hess
[gmx-users] Checkpoint files not being written Berk Hess
[gmx-users] Checkpoint files not being written Berk Hess
[gmx-users] About parallel installation of GMX-4.5.1 Berk Hess
[gmx-users] problem with .edr file Berk Hess
[gmx-users] Regular vs. CHARMM TIP3P water model Berk Hess
[gmx-users] Regular vs. CHARMM TIP3P water model Berk Hess
[gmx-users] Regular vs. CHARMM TIP3P water model Berk Hess
[gmx-users] Regular vs. CHARMM TIP3P water model Berk Hess
[gmx-users] Regular vs. CHARMM TIP3P water model Berk Hess
[gmx-users] xpm2ps failure - memory allocation Berk Hess
[gmx-users] Regular vs. CHARMM TIP3P water model Berk Hess
[gmx-users] Has anyone seen this error befor? Berk Hess
[gmx-users] about NPT run Berk Hess
[gmx-users] ARG Charmm gmx 4.5.1 Berk Hess
[gmx-users] ARG Charmm gmx 4.5.1 Berk Hess
[gmx-users] ARG Charmm gmx 4.5.1 Berk Hess
[gmx-users] ARG Charmm gmx 4.5.1 Berk Hess
[gmx-users] force field to freeze/evaporate Berk Hess
[gmx-users] cubic spline and continuous derivatives Berk Hess
[gmx-users] Is it possible to use the standard functional forms for the potentials and tabulated ones at the same time? Berk Hess
[gmx-users] error on compilation on BlueGene/P Berk Hess
[gmx-users] Getting some interesting errors. Berk Hess
[gmx-users] electrostatics with non-periodic system Berk Hess
[gmx-users] MPI and dual-core laptop Berk Hess
[gmx-users] g_rdf normalization Berk Hess
[gmx-users] g_wham: "Pull geometry direction_periodic not supported" Jochen Hub
[gmx-users] Restart Replica Exchange Nimesh Jain
[gmx-users] RE: Error in mdrun Nimesh Jain
[gmx-users] incomplete frame Carla Jamous
[gmx-users] incomplete frame Carla Jamous
[gmx-users] incomplete frame Carla Jamous
[gmx-users] Protein out of the box (not PBC problem) Carla Jamous
[gmx-users] trjconv -pbc Carla Jamous
[gmx-users] Polyglycine PDB file. C Johnson
[gmx-users] Re: Polyglycine PDB file. C Johnson
[gmx-users] Re: Re: Polyglycine PDB file. C Johnson
[gmx-users] Having Multiple Chains From One pdb File C Johnson
[gmx-users] Multiple Chains C Johnson
[gmx-users] Re Multiple Chains C Johnson
[gmx-users] Re Multiple Chain C Johnson
[gmx-users] Re Multiple Chains C Johnson
[gmx-users] Re Multiple Chains C Johnson
[gmx-users] Re Multiple Chains C Johnson
[gmx-users] Re Multiple Chains C Johnson
[gmx-users] Re Multiple Chains C Johnson
[gmx-users] Re Multiple Chains C Johnson
[gmx-users] Re Multiple Chains C Johnson
[gmx-users] Re Multiple Chains C Johnson
[gmx-users] Re Multiple Chains C Johnson
[gmx-users] Pull Code for Secondary Stability C Johnson
[gmx-users] vanadium non-bonded parameters Gonçalo C. Justino
[gmx-users] Salt concentration Gonçalo C. Justino
[gmx-users] MPI and dual-core laptop Gonçalo C. Justino
[gmx-users] Protein stability using MARTINI Itamar Kass
[gmx-users] the broken of the molecules Itamar Kass
[gmx-users] Protein stability using MARTINI Itamar Kass
[gmx-users] g_cluster cutoff Itamar Kass
[gmx-users] Query regarding protonation and deprotonation of some residues Itamar Kass
[gmx-users] Compilation error - GROMACS 4.5.1 Shachi Katira
[gmx-users] trouble in energy minimization. Taeho Kim
[gmx-users] GFP Simulation Veera Krasnenko
[gmx-users] Re: Help regading Gromacs Krzysztof Kuczera
[gmx-users] ACE patch for CHARMM27 Krzysztof Kuczera
[gmx-users] ACE patch for CHARMM27 Krzysztof Kuczera
[gmx-users] g_cluster cutoff Kukol, Andreas
[gmx-users] Energy Minimzation with Gromacs leads to distortion of planar groups Kukol, Andreas
[gmx-users] Problem with installing mdrun-gpu in Gromacs-4.5 Carsten Kutzner
[gmx-users] git gromacs Carsten Kutzner
[gmx-users] Re: efficient use of pme with gromacs Carsten Kutzner
[gmx-users] MPI and dual-core laptop Carsten Kutzner
[gmx-users] Need help!!! #ZHAO LINA#
[gmx-users] Need help!!! #ZHAO LINA#
[gmx-users] how to let the grompp finding library from working directory first. #ZHAO LINA#
[gmx-users] how to let the grompp finding library from workingdirectory first. #ZHAO LINA#
[gmx-users] how to let the grompp finding library fromworkingdirectory first. #ZHAO LINA#
[gmx-users] top directory can be split or not? #ZHAO LINA#
[gmx-users] Position Restraints #ZHAO LINA#
[gmx-users] Position Restraints #ZHAO LINA#
[gmx-users] Position Restraints #ZHAO LINA#
[gmx-users] Getting started - Peptide #ZHAO LINA#
[gmx-users] lipids number #ZHAO LINA#
[gmx-users] lipids number #ZHAO LINA#
[gmx-users] grompp_d and mdrun_d issues with GBSA and normal mode analysis Per Larsson
[gmx-users] ffamber03 H0 atomtype in 4.5.1 Per Larsson
[gmx-users] Generalized Born segfaults with v4.5.1 Per Larsson
[gmx-users] grompp_d and mdrun_d issues with GBSA and normal mode analysis Per Larsson
[gmx-users] About implicit water simulations Per Larsson
[gmx-users] potential energy in implicit solvent simulations Per Larsson
[gmx-users] Gromacs for GPUs source code Erik Lascaris
[gmx-users] Grompp Error : Segmentation fault Alep Latep
[gmx-users] Genbox to generate box with isolated molecules... Justin A. Lemkul
[gmx-users] Gromacs-4.5 (final) is out! Justin A. Lemkul
[gmx-users] Re: [gmx-developers] Free Energy Calculation Justin A. Lemkul
[gmx-users] Re: Help regading Gromacs Justin A. Lemkul
[gmx-users] (no subject) Justin A. Lemkul
[gmx-users] incomplete frame Justin A. Lemkul
[gmx-users] Need help!!! Justin A. Lemkul
[gmx-users] Need help!!! Justin A. Lemkul
[gmx-users] Need help!!! Justin A. Lemkul
[gmx-users] intermolecular distance restrains Justin A. Lemkul
[gmx-users] Problems to generate the Hessian Matrix Justin A. Lemkul
[gmx-users] intermolecular distance restrains Justin A. Lemkul
[gmx-users] Section 5.3.3 in manuals 3.3, 4.0, 4.5 - Old description of format of atomtyoes Justin A. Lemkul
[gmx-users] How to analyse the results of MD Justin A. Lemkul
[gmx-users] intermolecular distance restrains Justin A. Lemkul
[gmx-users] problems with tutor version 4.5.1 Justin A. Lemkul
[gmx-users] about Rg Justin A. Lemkul
[gmx-users] salt bridge Justin A. Lemkul
[gmx-users] x2top problem of dealing with spc216 water Justin A. Lemkul
[gmx-users] about Rg Justin A. Lemkul
[gmx-users] x2top problem of dealing with spc216 water Justin A. Lemkul
[gmx-users] x2top problem of dealing with spc216 water Justin A. Lemkul
[gmx-users] g_polystat Justin A. Lemkul
[gmx-users] Required Justin A. Lemkul
[gmx-users] Gibbs Energy Calculation, Water/Octanol Partioning Justin A. Lemkul
[gmx-users] Gibbs Energy Calculation, Water/Octanol Partioning Justin A. Lemkul
[gmx-users] Problems with CMake and shared libraries Justin A. Lemkul
[gmx-users] pdb2gmx -chainsep vs -merge Justin A. Lemkul
[gmx-users] about rdf Justin A. Lemkul
[gmx-users] simulation in the high temperature Justin A. Lemkul
[gmx-users] restraining atoms to the plane at the bilayer center: pull code ? Justin A. Lemkul
[gmx-users] membrane protein-free energy Justin A. Lemkul
[gmx-users] about rdf Justin A. Lemkul
[gmx-users] hessian.mtx----> readable format Justin A. Lemkul
[gmx-users] gromacs (4.5) installation Justin A. Lemkul
[gmx-users] Alanine dipeptide simulations Justin A. Lemkul
[gmx-users] energygrps Justin A. Lemkul
[gmx-users] How to select atoms dynamically Justin A. Lemkul
[gmx-users] g_rdf between bonded and nonbonded groups Justin A. Lemkul
[gmx-users] g_rdf between bonded and nonbonded groups Justin A. Lemkul
[gmx-users] Amber force fields giving LINCS errors Justin A. Lemkul
[gmx-users] Amber force fields giving LINCS errors Justin A. Lemkul
[gmx-users] g_wham: "Pull geometry direction_periodic not supported" Justin A. Lemkul
[gmx-users] Checkpoint files not being written Justin A. Lemkul
[gmx-users] Checkpoint files not being written Justin A. Lemkul
[gmx-users] g_hbond solvent insertion problem Justin A. Lemkul
[gmx-users] PDB will not minimize? Justin A. Lemkul
[gmx-users] Visualization problem of bromo atom connected to an aromatic ring due to gromacs or VMD? Justin A. Lemkul
[gmx-users] PBS script Justin A. Lemkul
[gmx-users] PBS script Justin A. Lemkul
[gmx-users] Re: Polyglycine PDB file. Justin A. Lemkul
[gmx-users] PBS script Justin A. Lemkul
[gmx-users] Re: Reg: Gromacs binary liquid-liquid simulation Justin A. Lemkul
[gmx-users] Re: Reg: Gromacs binary liquid-liquid simulation Justin A. Lemkul
[gmx-users] Re: Reg: Gromacs binary liquid-liquid simulation Justin A. Lemkul
[gmx-users] Coorection for the PBC! Justin A. Lemkul
[gmx-users] Correction for the PBC! Justin A. Lemkul
[gmx-users] xpm2ps failure - memory allocation Justin A. Lemkul
[gmx-users] xpm2ps failure - memory allocation Justin A. Lemkul
[gmx-users] Correction for the PBC! Justin A. Lemkul
[gmx-users] Correction for the PBC! Justin A. Lemkul
[gmx-users] NO GSL! Can't find and take away ballistic term in ACF without GSL Justin A. Lemkul
[gmx-users] Solvent Accessible Surface area (SASA) graph label Justin A. Lemkul
[gmx-users] Having Multiple Chains From One pdb File Justin A. Lemkul
[gmx-users] Output per-group kinetic energy Justin A. Lemkul
[gmx-users] Output per-group kinetic energy Justin A. Lemkul
[gmx-users] Has anyone seen this error befor? Justin A. Lemkul
[gmx-users] pressure coupling not enough values (I need 2) Justin A. Lemkul
[gmx-users] Multiple Chains Justin A. Lemkul
[gmx-users] Re Multiple Chains Justin A. Lemkul
[gmx-users] Re Multiple Chain Justin A. Lemkul
[gmx-users] Re Multiple Chains Justin A. Lemkul
[gmx-users] Re Multiple Chains Justin A. Lemkul
[gmx-users] 4.5 Installation failure Justin A. Lemkul
[gmx-users] Re Multiple Chains Justin A. Lemkul
[gmx-users] Re Multiple Chains Justin A. Lemkul
[gmx-users] Re Multiple Chains Justin A. Lemkul
[gmx-users] Re Multiple Chains Justin A. Lemkul
[gmx-users] Re Multiple Chains Justin A. Lemkul
[gmx-users] rerun warning Justin A. Lemkul
[gmx-users] rerun warning Justin A. Lemkul
[gmx-users] WHAM Justin A. Lemkul
[gmx-users] trjconv -pbc Justin A. Lemkul
[gmx-users] problem adding H atoms Justin A. Lemkul
[gmx-users] settle constraints for spc water model Justin A. Lemkul
[gmx-users] about NPT run Justin A. Lemkul
[gmx-users] WHAM Justin A. Lemkul
[gmx-users] Re:problem adding H atoms Justin A. Lemkul
[gmx-users] g_hbond Justin A. Lemkul
[gmx-users] unit conversions Justin A. Lemkul
[gmx-users] ACE patch for CHARMM27 Justin A. Lemkul
[gmx-users] unit conversions Justin A. Lemkul
[gmx-users] unit conversions Justin A. Lemkul
[gmx-users] Problem with pressure form g_energy Justin A. Lemkul
[gmx-users] WHAM Justin A. Lemkul
[gmx-users] ACE patch for CHARMM27 Justin A. Lemkul
[gmx-users] rerun on gro file Justin A. Lemkul
[gmx-users] rerun on gro file Justin A. Lemkul
[gmx-users] pulling experiment Justin A. Lemkul
[gmx-users] pulling experiment Justin A. Lemkul
[gmx-users] Energy Minimzation with Gromacs leads to distortion of planar groups Justin A. Lemkul
[gmx-users] residue IDs are not ordered in gro file. Justin A. Lemkul
[gmx-users] Energy Minimzation with Gromacs leads to distortion of planar groups Justin A. Lemkul
[gmx-users] genbox and martini, ethanol solvent Justin A. Lemkul
[gmx-users] Adding Ions Justin A. Lemkul
[gmx-users] residue IDs are not ordered in gro file. Justin A. Lemkul
[gmx-users] Problem with pdb2gmx and a new residue Justin A. Lemkul
[gmx-users] Problem with pdb2gmx and a new residue Justin A. Lemkul
[gmx-users] creating a solvent box Justin A. Lemkul
[gmx-users] Problem with pdb2gmx and a new residue Justin A. Lemkul
[gmx-users] how to restart the simulation Justin A. Lemkul
[gmx-users] Energy Minimzation with Gromacs leads to distortionof planar groups Justin A. Lemkul
[gmx-users] continue Prod run from NPT eq Justin A. Lemkul
[gmx-users] Problem with pdb2gmx and a new residue Justin A. Lemkul
[gmx-users] Problem with pdb2gmx and a new residue Justin A. Lemkul
[gmx-users] Position Restraints Justin A. Lemkul
[gmx-users] Position Restraints Justin A. Lemkul
[gmx-users] Energy minimisation problems - coordinate file and topology file not matching. Justin A. Lemkul
[gmx-users] Energy minimisation problems - coordinate file and topology file not matching. Justin A. Lemkul
[gmx-users] pdb2gmx eats a bond Justin A. Lemkul
[gmx-users] Question about building and testing on imac Justin A. Lemkul
[gmx-users] atomtype problem (was Re: gmx-users Digest, Vol 77, Issue 138) Justin A. Lemkul
[gmx-users] ffyw3f library not found.. Justin A. Lemkul
[gmx-users] ffyw3f library not found.. Justin A. Lemkul
[gmx-users] ffyw3f library not found.. Justin A. Lemkul
[gmx-users] Getting started - Peptide Justin A. Lemkul
[gmx-users] GROMACS 4.5.1 and MPI Justin A. Lemkul
[gmx-users] atomtype problem (was Re: gmx-users Digest, Vol 77, Issue 150) Justin A. Lemkul
[gmx-users] MPI Justin A. Lemkul
[gmx-users] data.xvg for g_kinetics ? Justin A. Lemkul
[gmx-users] Re: MPI Justin A. Lemkul
[gmx-users] reg linking mopacs and gromac library Justin A. Lemkul
[gmx-users] MPI Justin A. Lemkul
[gmx-users] A common error Atom O11 in residue bDM 1 was not found in rtp entry Justin A. Lemkul
[gmx-users] A common error Atom O11 in residue bDM 1 was Justin A. Lemkul
[gmx-users] About COM pulling Justin A. Lemkul
[gmx-users] How to make a lipid bilayer with specific dimensions? Justin A. Lemkul
[gmx-users] Reg: Adding multiple molecules Justin A. Lemkul
[gmx-users] Re: Ask for a question Justin A. Lemkul
[gmx-users] Reg: Adding multiple molecules Justin A. Lemkul
[gmx-users] Pulling Simulation Query Justin A. Lemkul
[gmx-users] Hardware-specific crash with 4.5.1 Justin A. Lemkul
[gmx-users] Hardware-specific crash with 4.5.1 Justin A. Lemkul
[gmx-users] Hardware-specific crash with 4.5.1 Justin A. Lemkul
[gmx-users] How to make a lipid bilayer with specific dimensions? Justin A. Lemkul
[gmx-users] Reg: Liquid-liquid interface simulation Justin A. Lemkul
[gmx-users] topology file for two molecules Justin A. Lemkul
[gmx-users] topology file for two molecules Justin A. Lemkul
[gmx-users] Reg: Liquid-liquid interface simulation Justin A. Lemkul
[gmx-users] topology file for two molecules Justin A. Lemkul
[gmx-users] Hardware-specific crash with 4.5.1 Justin A. Lemkul
[gmx-users] Grompp Error : Segmentation fault Justin A. Lemkul
[gmx-users] about pull_init and pull_start Justin A. Lemkul
[gmx-users] 1,4 interactions Justin A. Lemkul
[gmx-users] lipids number Justin A. Lemkul
[gmx-users] 1,4 interactions Justin A. Lemkul
[gmx-users] 1,4 interactions Justin A. Lemkul
[gmx-users] 1,4 interactions Justin A. Lemkul
[gmx-users] 1,4 interactions Justin A. Lemkul
[gmx-users] rlist and rlistlong in gmx451 Justin A. Lemkul
[gmx-users] 1,4 interactions Justin A. Lemkul
[gmx-users] viscosity calculation Justin A. Lemkul
[gmx-users] Steered molecular dynamics and Parinello-Rahman and bond constraints. Justin A. Lemkul
[gmx-users] distance restrained D simulations Justin A. Lemkul
[gmx-users] Error : There is no domain decomposition for 4 nodes that compatible with the given box Justin A. Lemkul
[gmx-users] Water molecule starting at atom x can not be settled - minimization step Justin A. Lemkul
[gmx-users] Error : There is no domain decomposition for Justin A. Lemkul
[gmx-users] Re: gromacs Justin A. Lemkul
[gmx-users] RE: Error in mdrun Justin A. Lemkul
[gmx-users] g_hbond segmentation fault Justin A. Lemkul
[gmx-users] gromacs (4.5) installation problem Justin A. Lemkul
[gmx-users] grompp Input/Output Error Justin A. Lemkul
[gmx-users] Gromacs-4.5 (final) is out! Da-Wei Li
[gmx-users] About parallel installation of GMX-4.5.1 Da-Wei Li
[gmx-users] Force Field => Residues PHE, TRP, TYR, HIS ? Chih-Ying Lin
[gmx-users] Looking for force field for metal oxides Sanku M
[gmx-users] Gromacs 4.0.7 failing in parallel mode Jyoti Mahalik
[gmx-users] problem with .edr file Anna Marabotti
[gmx-users] R: problem with .edr file Anna Marabotti
[gmx-users] Different impacts in the pressure Erik Marklund
[gmx-users] g_hbond solvent insertion problem Erik Marklund
[gmx-users] make_ndx: execlude one group from another Erik Marklund
[gmx-users] g_hbond segmentation fault Erik Marklund
[gmx-users] Fw: g_hbond segmentation fault Erik Marklund
[gmx-users] g_hbond segmentation fault Erik Marklund
[gmx-users] g_hbond segmentation fault Erik Marklund
[gmx-users] Problem with pressure coupling Ondrej Marsalek
[gmx-users] Re: Problem with pressure coupling Ondrej Marsalek
[gmx-users] Re: Problem with pressure coupling Ondrej Marsalek
[gmx-users] Re: Problem with pressure coupling Ondrej Marsalek
[gmx-users] problem adding H atoms Stacey Meadley
[gmx-users] Re:problem adding H atoms Stacey Meadley
[gmx-users] PMF Gavin Melaugh
[gmx-users] topology file for two molecules Gavin Melaugh
[gmx-users] topology file for two molecules Gavin Melaugh
[gmx-users] topology file for two molecules Gavin Melaugh
[gmx-users] topology file for two molecules Gavin Melaugh
[gmx-users] topology file for two molecules Gavin Melaugh
[gmx-users] non-bonding parameters Gavin Melaugh
[gmx-users] topology file for two molecules Gavin Melaugh
[gmx-users] 1,4 interactions Gavin Melaugh
[gmx-users] 1,4 interactions Gavin Melaugh
[gmx-users] 1,4 interactions Gavin Melaugh
[gmx-users] 1,4 interactions Gavin Melaugh
[gmx-users] 1,4 interactions Gavin Melaugh
[gmx-users] 1,4 interactions Gavin Melaugh
[gmx-users] Visualization problem of bromo atom connected to an aromatic ring due to gromacs or VMD? Meyer-Almes, Franz-Josef, Prof. Dr.
[gmx-users] Newest version of Gromacs 4.5 installation Moeed
[gmx-users] about Rg Moeed
[gmx-users] about Rg Moeed
[gmx-users] g_polystat Moeed
[gmx-users] about rdf Moeed
[gmx-users] Re: gmx-users Digest, Vol 77, Issue 33 Moeed
[gmx-users] gromacs (4.5) installation Moeed
[gmx-users] gromacs (4.5) installation problem Moeed
[gmx-users] Problem Installing 4.5.1 Stephen P. Molnar
[gmx-users] NAMD simulation in Gromacs André Farias de Moura
[gmx-users] Amber force fields giving LINCS errors TJ Mustard
[gmx-users] Amber force fields giving LINCS errors TJ Mustard
[gmx-users] Amber force fields giving LINCS errors TJ Mustard
[gmx-users] Amber force fields giving LINCS errors TJ Mustard
[gmx-users] PDB will not minimize? TJ Mustard
[gmx-users] PDB will not minimize? TJ Mustard
[gmx-users] FEP top file setup... TJ Mustard
[gmx-users] FEP top file setup... TJ Mustard
[gmx-users] Has anyone seen this error befor? TJ Mustard
[gmx-users] Has anyone seen this error befor? TJ Mustard
[gmx-users] Getting some interesting errors. TJ Mustard
[gmx-users] Getting some interesting errors. TJ Mustard
[gmx-users] Getting started - Peptide TJ Mustard
[gmx-users] Psuedo ONIOM gromacs MD run TJ Mustard
[gmx-users] My FEP so far (1) TJ Mustard
[gmx-users] Psuedo ONIOM gromacs MD run TJ Mustard
[gmx-users] Another error that keeps comming up. TJ Mustard
[gmx-users] Another error that keeps comming up. TJ Mustard
[gmx-users] Problem with installing mdrun-gpu in Gromacs-4.5 Christian Mücksch
[gmx-users] About implicit water simulations Christian Mücksch
[gmx-users] grompp Input/Output Error Peter Nash
[gmx-users] umbrella sampling in gromacs Gard Nelson
[gmx-users] Usage of new features in 4.5.1 Francesco Oteri
[gmx-users] Usage of new features in 4.5.1 Francesco Oteri
[gmx-users] NAMD simulation in Gromacs Francesco Oteri
[gmx-users] Getting started - Peptide Artur Panczakiewicz
[gmx-users] Getting started - Peptide Artur Panczakiewicz
[gmx-users] Getting started - Peptide Artur Panczakiewicz
[gmx-users] Getting started - Peptide Artur Panczakiewicz
[gmx-users] compilation problem: gromacs 4.5 double precision David Parcej
[gmx-users] Nucleotides for charmm port David Parcej
e: [gmx-users] Nucleotides for charmm port David Parcej
[gmx-users] Problems to generate the Hessian Matrix Luis Paulo
[gmx-users] Protein stability using MARTINI XAvier Periole
[gmx-users] distance restrained D simulations XAvier Periole
[gmx-users] D-proline Stefano Pieraccini
[gmx-users] Checkpoint files not being written Thomas Piggot
[gmx-users] Nucleotides for charmm port Thomas Piggot
[gmx-users] ARG Charmm gmx 4.5.1 Thomas Piggot
[gmx-users] Problem with pdb2gmx and a new residue Thomas Piggot
[gmx-users] Issue with Atom Types/Charges/Mass when including ATP in gromos53.a6 Thomas Piggot
[gmx-users] viscosity calculation Payman Pirzadeh
[gmx-users] viscosity calculation Payman Pirzadeh
[gmx-users] viscosity calculation Payman Pirzadeh
[gmx-users] viscosity calculation_2 Payman Pirzadeh
[gmx-users] viscosity calculation_2 Payman Pirzadeh
[gmx-users] viscosity calculation_2 Payman Pirzadeh
[gmx-users] g_principal outputs Payman Pirzadeh
[gmx-users] g_order question Paymon Pirzadeh
[gmx-users] rotational correlation function Paymon Pirzadeh
[gmx-users] Re: rotational correlation function Paymon Pirzadeh
[gmx-users] Re: rotational correlation function Paymon Pirzadeh
[gmx-users] Re: rotational correlation function Paymon Pirzadeh
[gmx-users] Re: rotational correlation function Paymon Pirzadeh
[gmx-users] Replica exchange with multiple tables? Sai Pooja
[gmx-users] LJ potential Sai Pooja
[gmx-users] Tables and forcefield parameters Sai Pooja
[gmx-users] Tables and forcefield parameters Sai Pooja
[gmx-users] Alanine dipeptide simulations Sai Pooja
[gmx-users] Alanine dipeptide simulations Sai Pooja
[gmx-users] Alanine dipeptide simulations Sai Pooja
[gmx-users] Tables with forcefield Sai Pooja
[gmx-users] Tables with forcefield Sai Pooja
[gmx-users] Tables with forcefield Sai Pooja
[gmx-users] membrane protein-free energy Poojari, Chetan
[gmx-users] energygrps Poojari, Chetan
[gmx-users] rerun warning Poojari, Chetan
[gmx-users] rerun warning Poojari, Chetan
[gmx-users] rerun warning Poojari, Chetan
[gmx-users] g_cluster fatal error Louis Lategan Du Preez
[gmx-users] Re: [gmx-developers] Free Energy Calculation Sander Pronk
[gmx-users] My FEP so far (1) Sander Pronk
[gmx-users] gmx 4.5 and openmm on Mac, still not compiling Szilárd Páll
[gmx-users] Problems with CMake and shared libraries Szilárd Páll
[gmx-users] Problem about thread based MPI in Gromacs-4.5.1 Szilárd Páll
[gmx-users] please help, cannot compile gmx 4.5 openmm Szilárd Páll
[gmx-users] compilation problem: gromacs 4.5 double precision Szilárd Páll
[gmx-users] question about the format of [atomtypes] in ffnonbond.itp Baofu Qiao
[gmx-users] ARG Charmm gmx 4.5.1 Baofu Qiao
[gmx-users] topolbuild cannot open logfile Bruce D. Ray
[gmx-users] Problems with coupling groups in gas phase simulations Sascha Rehm
[gmx-users] settle constraints for spc water model David Rodríguez
[gmx-users] PBS script KS Rotondi
[gmx-users] PBS script KS Rotondi
[gmx-users] ffyw3f library not found.. Kamalesh Roy
[gmx-users] ffyw3f library not found.. Kamalesh Roy
[gmx-users] Regular vs. CHARMM TIP3P water model Nicolas SAPAY
[gmx-users] Regular vs. CHARMM TIP3P water model Nicolas SAPAY
[gmx-users] Regular vs. CHARMM TIP3P water model Nicolas SAPAY
[gmx-users] Regular vs. CHARMM TIP3P water model Nicolas SAPAY
[gmx-users] Regular vs. CHARMM TIP3P water model Nicolas SAPAY
[gmx-users] Restarts: Truncation of file *.xtc failed David de Sancho
[gmx-users] Re: Restarts: Truncation of file *.xtc failed David de Sancho
[gmx-users] problems with tutor version 4.5.1 Christian Schaffner
[gmx-users] Tabulated potentials and normal nonbonded interaction at the same time Thomas Schlesier
[gmx-users] Re: Tabulated potentials and normal nonbonded interaction at the same time Thomas Schlesier
[gmx-users] Re: Tabulated potentials and normal nonbonded interaction at the same time Thomas Schlesier
[gmx-users] pdb2gmx eats a bond Thomas Schlesier
[gmx-users] Re: pdb2gmx eats a bond Thomas Schlesier
[gmx-users] make_ndx: execlude one group from another Thomas Schlesier
[gmx-users] make_ndx: execlude one group from another Thomas Schlesier
[gmx-users] implicit solvent and counter ions Schor, Marieke
[gmx-users] grompp_d and mdrun_d issues with GBSA and normal mode analysis Ehud Schreiber
[gmx-users] potential energy in implicit solvent simulations Ehud Schreiber
[gmx-users] bug in function read_next_vmd_frame Roland Schulz
[gmx-users] Gromacs for GPUs source code Roland Schulz
[gmx-users] Hardware-specific crash with 4.5.1 Roland Schulz
[gmx-users] Hardware-specific crash with 4.5.1 Roland Schulz
[gmx-users] compiling gromacs4.5 with gpu Roland Schulz
[gmx-users] Grompp Error : Segmentation fault Roland Schulz
[gmx-users] Usage of new features in 4.5.1 Roland Schulz
[gmx-users] NAMD simulation in Gromacs Roland Schulz
[gmx-users] Usage of new features in 4.5.1 Roland Schulz
[gmx-users] creating a solvent box Eric Shamay
[gmx-users] revive gmx-announce Inon Sharony
[gmx-users] g_rdf normalization Enemark Soeren
[gmx-users] Replica exchange with multiple tables? David van der Spoel
[gmx-users] pdb2gmx gmx 4.5: issues with atom name in last column David van der Spoel
[gmx-users] Problem Installing 4.5.1 David van der Spoel
[gmx-users] Polyglycine PDB file. David van der Spoel
[gmx-users] Re: Polyglycine PDB file. David van der Spoel
[gmx-users] Regular vs. CHARMM TIP3P water model David van der Spoel
[gmx-users] xpm2ps failure - memory allocation David van der Spoel
[gmx-users] Regular vs. CHARMM TIP3P water model David van der Spoel
[gmx-users] Re: Dear Dr.Van Der Spoel David van der Spoel
[gmx-users] reg grompp error in QM/MM of mopac gromacs David van der Spoel
[gmx-users] Convert LJ 9-6 to LJ 12-6? David van der Spoel
[gmx-users] RDF converge to zero than 1, why? David van der Spoel
[gmx-users] RDF converge to zero than 1, why? David van der Spoel
[gmx-users] g_hbond David van der Spoel
[gmx-users] Urea-water David van der Spoel
[gmx-users] Re: rotational correlation function David van der Spoel
[gmx-users] Re: rotational correlation function David van der Spoel
[gmx-users] Re: rotational correlation function David van der Spoel
[gmx-users] Re: rotational correlation function David van der Spoel
[gmx-users] data.xvg for g_kinetics ? David van der Spoel
[gmx-users] LJ potential David van der Spoel
[gmx-users] Reg: Liquid-liquid interface simulation David van der Spoel
[gmx-users] g_hbond segmentation fault David van der Spoel
[gmx-users] viscosity calculation David van der Spoel
[gmx-users] Re: Problem with pressure coupling David van der Spoel
[gmx-users] viscosity calculation_2 David van der Spoel
[gmx-users] viscosity calculation_2 David van der Spoel
[gmx-users] Energy minimisation problems - coordinate file and topology file not matching. Natalie Stephenson
[gmx-users] Energy minimisation problems - coordinate file and topology file not matching. Natalie Stephenson
[gmx-users] Energy minimisation problems - coordinate file and topology file not matching. Natalie Stephenson
[gmx-users] Energy minimisation problems - coordinate file and topology file not matching. Natalie Stephenson
[gmx-users] Pulling Simulation Query Natalie Stephenson
[gmx-users] SWM4-NDP water model in GROMACS Mikhail Stukan
[gmx-users] Problem with pressure form g_energy Mikhail Stukan
[gmx-users] Units of k1 in the pulling code XUEMING TANG
[gmx-users] Units of k1 in the pulling code XUEMING TANG
[gmx-users] g_cluster cutoff Shay Teaching
[gmx-users] Energy minimisation problems - coordinate file and topology file not matching. Terry
[gmx-users] Problem after tranferred CHARMM c36 to Gromacs Jianhui Tian
[gmx-users] Problem after tranferred CHARMM c36 to Gromacs Jianhui Tian
[gmx-users] CHARMM -> gromacs epsilon and sigma conversiion Jianhui Tian
[gmx-users] Water molecule starting at atom x can not be settled - minimization step Trang
[gmx-users] Tabulated potentials and normal nonbonded interaction at the same time Gareth Tribello
[gmx-users] Energy Minimzation with Gromacs leads to distortion of planar groups NG HUI WEN
[gmx-users] Energy Minimzation with Gromacs leads to distortionof planar groups NG HUI WEN
[gmx-users] Energy Minimzation with Gromacs leads to distortionofplanar groups NG HUI WEN
[gmx-users] How to make a lipid bilayer with specific dimensions? NG HUI WEN
[gmx-users] How to make a lipid bilayer with specific dimensions? NG HUI WEN
[gmx-users] How to make a lipid bilayer with specific dimensions? NG HUI WEN
[gmx-users] deletion of some water molecules Dallas Warren
[gmx-users] Gibbs Energy Calculation, Water/Octanol Partioning Dallas Warren
[gmx-users] about rdf Dallas Warren
[gmx-users] Alanine dipeptide simulations Dallas Warren
[gmx-users] Alanine dipeptide simulations Dallas Warren
[gmx-users] Gibbs Energy Calculation, Water/Octanol Partioning Dallas Warren
[gmx-users] Alanine dipeptide simulations Dallas Warren
[gmx-users] Gibbs Energy Calculation, Water/Octanol Partioning Dallas Warren
[gmx-users] how to let the grompp finding library from workingdirectory first. Dallas Warren
[gmx-users] how to let the grompp finding library fromworkingdirectory first. Dallas Warren
[gmx-users] how to let the grompp finding libraryfromworkingdirectory first. Dallas Warren
[gmx-users] RDF converge to zero than 1, why? Dallas Warren
[gmx-users] Re Multiple Chains Dallas Warren
[gmx-users] Re Multiple Chains Dallas Warren
[gmx-users] Re Multiple Chains Dallas Warren
[gmx-users] Re Multiple Chains Dallas Warren
[gmx-users] Residue 'MOL' not found in residue topology database Dallas Warren
[gmx-users] creating a solvent box Dallas Warren
[gmx-users] vanadium non-bonded parameters Dallas Warren
[gmx-users] Salt concentration Dallas Warren
[gmx-users] viscosity calculation_2 Dallas Warren
[gmx-users] (no subject) Tsjerk Wassenaar
[gmx-users] Force Field => Residues PHE, TRP, TYR, HIS ? Tsjerk Wassenaar
[gmx-users] Protein stability using MARTINI Tsjerk Wassenaar
[gmx-users] pdb2gmx -chainsep vs -merge Tsjerk Wassenaar
[gmx-users] pdb2gmx -chainsep vs -merge Tsjerk Wassenaar
[gmx-users] pdb2gmx -chainsep vs -merge Tsjerk Wassenaar
[gmx-users] Fwd: Residue 'MOL' not found in residue topology database Tsjerk Wassenaar
[gmx-users] D-proline Tsjerk Wassenaar
[gmx-users] Query regarding protonation and deprotonation of some residues Tsjerk Wassenaar
[gmx-users] Convert LJ 9-6 to LJ 12-6? Jennifer Williams
[gmx-users] tip5p.itp in Charmm Yao Yao
[gmx-users] OWT5 not found in Charmmff Yao Yao
[gmx-users] NO GSL! Can't find and take away ballistic term in ACF without GSL Yao Yao
[gmx-users] Fw: NO GSL! Can't find and take away ballistic term in ACF without GSL Yao Yao
[gmx-users] 4.5 Installation failure Yao Yao
[gmx-users] g_hbond segmentation fault Yao Yao
[gmx-users] Fw: g_hbond segmentation fault Yao Yao
[gmx-users] Fw: g_hbond segmentation fault Yao Yao
[gmx-users] g_hbond segmentation fault Yao Yao
[gmx-users] g_hbond segmentation fault Yao Yao
[gmx-users] g_hbond segmentation fault Yao Yao
[gmx-users] bug in function read_next_vmd_frame BIN ZHANG
[gmx-users] residue IDs are not ordered in gro file. BIN ZHANG
[gmx-users] residue IDs are not ordered in gro file. BIN ZHANG
[gmx-users] compiling gromacs4.5 with gpu BIN ZHANG
[gmx-users] compiling gromacs4.5 with gpu BIN ZHANG
[gmx-users] pulling experiment Xiaohua Zhang
[gmx-users] pulling experiment Xiaohua Zhang
[gmx-users] Can I put an external force on atoms in a specific region in gromacs? Hu Zhongqiao
[gmx-users] Can gromacs developers write code to put an external force on atoms in a specified region in later versions? Hu Zhongqiao
[gmx-users] minimization quagmire abdullah ahmed
[gmx-users] (no subject) Miroslawa aleksandrowa
[gmx-users] g_hbond fahimeh baftizadeh
[gmx-users] rerun on gro file fahimeh baftizadeh
[gmx-users] rerun on gro file fahimeh baftizadeh
[gmx-users] salt bridge shiva birgani
[gmx-users] simulation in the high temperature shiva birgani
[gmx-users] PMF on dihedral charlier at cermav.cnrs.fr
[gmx-users] data.xvg for g_kinetics ? feng chen
[gmx-users] Issue with Atom Types/Charges/Mass when including ATP in gromos53.a6 aschug at ctbp.ucsd.edu
[gmx-users] Issue with Atom Types/Charges/Mass when aschug at ctbp.ucsd.edu
[gmx-users] Query regarding protonation and deprotonation of some residues sonali dhindwal
[gmx-users] Query regarding protonation and deprotonation of some residues sonali dhindwal
[gmx-users] restraining atoms to the plane at the bilayer center: pull code ? maria goranovic
[gmx-users] restraining atoms to the plane at the bilayer center: pull code ? maria goranovic
[gmx-users] restraining atoms to the plane at the bilayer center: pull code ? maria goranovic
[gmx-users] restraining atoms to the plane at the bilayer center: pull code ? maria goranovic
[gmx-users] NAMD simulation in Gromacs oguz gurbulak
[gmx-users] NAMD simulation in Gromacs oguz gurbulak
[gmx-users] distance restrained D simulations jayant james
[gmx-users] distance restrained D simulations jayant james
[gmx-users] pressure coupling not enough values (I need 2) afsaneh maleki
[gmx-users] intermolecular distance restrains nahren manuel
[gmx-users] intermolecular distance restrains nahren manuel
[gmx-users] intermolecular distance restrains nahren manuel
[gmx-users] pdb2gmx -chainsep vs -merge nahren manuel
[gmx-users] pdb2gmx -chainsep vs -merge nahren manuel
[gmx-users] pdb2gmx -chainsep vs -merge nahren manuel
[gmx-users] ARG Charmm gmx 4.5.1 nahren manuel
[gmx-users] continue Prod run from NPT eq nahren manuel
[gmx-users] Reg: Gromacs binary liquid-liquid simulation vinothkumar mohanakrishnan
[gmx-users] Re: Reg: Gromacs binary liquid-liquid simulation vinothkumar mohanakrishnan
[gmx-users] Reg: Putting molecules on one side of the box vinothkumar mohanakrishnan
[gmx-users] Reg: Adding multiple molecules vinothkumar mohanakrishnan
[gmx-users] Reg: Adding multiple molecules vinothkumar mohanakrishnan
[gmx-users] Reg: Adding multiple molecules vinothkumar mohanakrishnan
[gmx-users] Reg: Liquid-liquid interface simulation vinothkumar mohanakrishnan
[gmx-users] Reg: Liquid-liquid interface simulation vinothkumar mohanakrishnan
[gmx-users] Reg: Liquid-liquid interface simulation vinothkumar mohanakrishnan
[gmx-users] Extending REMD simulation henri mone
[gmx-users] WHAM ms
[gmx-users] WHAM ms
[gmx-users] Tables with forcefield ms
[gmx-users] Tables with forcefield ms
[gmx-users] Interactions regarding rekkha nivethitha
[gmx-users] How to analyse the results of MD rekkha nivethitha
[gmx-users] Solvent Accessible Surface area (SASA) graph label eyem noob
[gmx-users] Steered molecular dynamics and Parinello-Rahman and bond constraints. quantrum75
[gmx-users] Re: gmx-users Digest, Vol 77, Issue 138 lloyd riggs
[gmx-users] Re: gmx-users Digest, Vol 77, Issue 150 lloyd riggs
[gmx-users] reg compilation problem in Mopac gromacs vidhya sankar
[gmx-users] reg grompp error for QM/MM setup vidhya sankar
[gmx-users] reg grompp error in QM/MM of mopac gromacs vidhya sankar
[gmx-users] reg error in QM/MM topology vidhya sankar
[gmx-users] QM/MM topology fiels problem vidhya sankar
[gmx-users] REg QM/MM Mdrun error vidhya sankar
[gmx-users] reg QM/MM mdrun error vidhya sankar
[gmx-users] reg QM/MM mdrun error vidhya sankar
[gmx-users] reg linking mopacs and gromac library vidhya sankar
[gmx-users] Wrtiing pair interaction energy on the fly sapna sarupria
[gmx-users] Wrtiing pair interaction energy on the fly sapna sarupria
[gmx-users] Adding Ions simon sham
[gmx-users] Re: Adding Ions simon sham
[gmx-users] GROMACS 4.5.1 and MPI simon sham
[gmx-users] MPI simon sham
[gmx-users] Re: MPI simon sham
[gmx-users] MPI and dual-core laptop simon sham
[gmx-users] Re: MPI and dual-core laptop simon sham
[gmx-users] MD on docked complex using AMBER FF vivek sharma
[gmx-users] MD on docked complex using AMBER FF vivek sharma
[gmx-users] the broken of the molecules kecy_wu at sina.com
[gmx-users] PBS script manoj singh
[gmx-users] PBS script manoj singh
[gmx-users] PBS script manoj singh
[gmx-users] PBS script manoj singh
[gmx-users] PBS script manoj singh
[gmx-users] PBS script manoj singh
[gmx-users] PBS script manoj singh
[gmx-users] MD on docked complex using AMBER FF manoj singh
[gmx-users] topolbuild cannot open logfile andrew_m_norris at talk21.com
[gmx-users] topolbuild cannot open logfile andrew_m_norris at talk21.com
[gmx-users] Coorection for the PBC! teklebrh at ualberta.ca
[gmx-users] Correction for the PBC! teklebrh at ualberta.ca
[gmx-users] Correction for the PBC! teklebrh at ualberta.ca
[gmx-users] Correction for the PBC! teklebrh at ualberta.ca
[gmx-users] RDF converge to zero than 1, why? teklebrh at ualberta.ca
[gmx-users] RDF converge to zero than 1, why? teklebrh at ualberta.ca
[gmx-users] g_hbond solvent insertion problem cesteban at unsl.edu.ar
[gmx-users] restraining atoms to the plane at the bilayer center: pull code ? chris.neale at utoronto.ca
[gmx-users] restraining atoms to the plane at the bilayer center: pull code ? chris.neale at utoronto.ca
[gmx-users] PBS script chris.neale at utoronto.ca
[gmx-users] Umbrella sampling question chris.neale at utoronto.ca
[gmx-users] PMF on dihedral chris.neale at utoronto.ca
[gmx-users] PMF on dihedral chris.neale at utoronto.ca
[gmx-users] How to make a lipid bilayer with specific dimensions? chris.neale at utoronto.ca
[gmx-users] Urea-water nishap.patel at utoronto.ca
[gmx-users] Urea-water nishap.patel at utoronto.ca
[gmx-users] LJ potential nishap.patel at utoronto.ca
[gmx-users] LJ potential nishap.patel at utoronto.ca
[gmx-users] (no subject) praba vathy
[gmx-users] Need help!!! praba vathy
[gmx-users] Restart Replica Exchange jani vinod
[gmx-users] how to restart the simulation abdul wadood
[gmx-users] About parallel installation of GMX-4.5.1 wuxiao
[gmx-users] Problem about thread based MPI in Gromacs-4.5.1 xuji
[gmx-users] Re[17]: Flat energy profile in g_wham alexander yakovenko
[gmx-users] How to select atoms dynamically zhongjin
[gmx-users] How to select atoms dynamically zhongjin
[gmx-users] #ifndef FLEXIBLE or #ifdef FLEXIBLE zhongjin
[gmx-users] about NPT run zhongjin
[gmx-users] About COM pulling zhongjin
[gmx-users] about pull_init and pull_start zhongjin
[gmx-users] Free Energy Calculation Петр Попов
[gmx-users] Free Energy Calculation Петр Попов

Last message date: Thu Sep 30 23:58:00 CEST 2010
Archived on: Thu Nov 14 12:09:23 CET 2013

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