February 2015 Archives by date

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Starting: Sun Feb 1 00:05:04 CET 2015
Ending: Sat Feb 28 21:16:11 CET 2015
Messages: 561

[gmx-users] insert-molecules module Mark Abraham
[gmx-users] Finding Surface tension between two interface Bishnu Acharya
[gmx-users] Finding Surface tension between two interface David van der Spoel
[gmx-users] residues in force fields Mark Abraham
[gmx-users] Finding Surface tension between two interface Bishnu Acharya
[gmx-users] DNA-protein complex - which force field to use? Jernej Zidar
[gmx-users] Force field For Protein-Ligand Complex neha bharti
[gmx-users] DNA-protein complex - which force field to use? Paulo Netz
[gmx-users] Compilation errors (5.0.4) Satyabrata Das
[gmx-users] DNA-protein complex - which force field to use? Erik Marklund
[gmx-users] DNA-protein complex - which force field to use? Felipe Merino
[gmx-users] template.cpp compilation problem with Gromacs 5.0.4 Milton Sonoda
[gmx-users] Force field For Protein-Ligand Complex rajendra kumar
[gmx-users] template.cpp compilation problem with Gromacs 5.0.4 Milton Sonoda
[gmx-users] topology and parameter set up Jennifer Vo
[gmx-users] Umbrella Samling Alteration Alexander Law
[gmx-users] Covalent bond/crosslink formation with calcium Turgay Cakmak
[gmx-users] ngmx tools asasa qsqs
[gmx-users] Umbrella Samling Alteration Justin Lemkul
[gmx-users] Force field For Protein-Ligand Complex Justin Lemkul
[gmx-users] topology and parameter set up Justin Lemkul
[gmx-users] Covalent bond/crosslink formation with calcium Justin Lemkul
[gmx-users] Compilation errors (5.0.4) Mark Abraham
[gmx-users] ngmx tools Justin Lemkul
[gmx-users] Cluster recommendations Carsten Kutzner
[gmx-users] topology and parameter set up Jennifer Vo
[gmx-users] topology and parameter set up Justin Lemkul
[gmx-users] Significant differences in Ewald Vs PME for clay sheet Gaurav Goel
[gmx-users] combine two solvent box to one large box. BIRD
[gmx-users] combine two solvent box to one large box. Mark Abraham
[gmx-users] Problem with Lysozyme in Water Tutorial Stephen P. Molnar
[gmx-users] Problem with Lysozyme in Water Tutorial HANNIBAL LECTER
[gmx-users] Problem with Lysozyme in Water Tutorial HANNIBAL LECTER
[gmx-users] Problem with Lysozyme in Water Tutorial Justin Lemkul
[gmx-users] Hope this can help someone using REMD in Gromacs jia jia
[gmx-users] pressure simulation along the z-axis felipe zapata
[gmx-users] pressure simulation along the z-axis Justin Lemkul
[gmx-users] q-bio Summer School 2015 Christoph Junghans
[gmx-users] Using g_mindist for calculating hydrophobic interaction between protein and ligand Agnivo Gosai
[gmx-users] Using g_mindist for calculating hydrophobic interaction between protein and ligand Justin Lemkul
[gmx-users] Virtual sites and diffusion coefficients. sujithkakkat .
[gmx-users] Virtual sites and diffusion coefficients. Mark Abraham
[gmx-users] Virtual sites and diffusion coefficients. sujithkakkat .
[gmx-users] Using "pairs" type 2 Liel Sapir
[gmx-users] Virtual sites and diffusion coefficients. Justin Lemkul
[gmx-users] REMD: mdrun_mpi crash with segmentation fault (but mpi is working) Felipe Villanelo
[gmx-users] Problem with 5.0.4 build Jim Tuccillo
[gmx-users] Problem with 5.0.4 build Mark Abraham
[gmx-users] Problem with Lysozyme in Water Tutorial Stephen P. Molnar
[gmx-users] Problem with Lysozyme in Water Tutorial Justin Lemkul
[gmx-users] Problem with Lysozyme in Water Tutorial Stephen P. Molnar
[gmx-users] Creating box, Bishnu Acharya
[gmx-users] Creating box, Justin Lemkul
[gmx-users] Creating box, Bishnu Acharya
[gmx-users] Peptide-membrane simulation force field parameters tarak karmakar
[gmx-users] adding polyatomic species in water #SUKRITI GUPTA#
[gmx-users] chiara_marcolin wants to share a link | Gromacs rossen at kth.se
[gmx-users] adding polyatomic species in water Justin Lemkul
[gmx-users] Peptide-membrane simulation force field parameters Justin Lemkul
[gmx-users] adding polyatomic species in water Kester Wong
[gmx-users] How to recover the .xtc from wrong operation 'dos2unix' Xia, Xiaole
[gmx-users] How to recover the .xtc from wrong operation 'dos2unix' Justin Lemkul
[gmx-users] Umbrella Samling Alteration Alexander Law
[gmx-users] gromacs.org_gmx-users Digest, Vol 130, Issue 12 Xia, Xiaole
[gmx-users] Distance restraint between two chains' com WT Ren
[gmx-users] Distance restraint between two chains' com WT Ren
[gmx-users] gromacs.org_gmx-users Digest, Vol 130, Issue 12 Mark Abraham
[gmx-users] Umbrella Samling Alteration Justin Lemkul
[gmx-users] Distance restraint between two chains' com Justin Lemkul
[gmx-users] Distance restraint between two chains' com WT Ren
[gmx-users] Position restraints and free energy calculations Kortzak, Daniel
[gmx-users] sampling techniques when calculating diffusion coefficients using Green-Kubo Ying Chen
[gmx-users] Build-Gromacs installation error rahul dhakne
[gmx-users] Build-Gromacs installation error Dan Sponseller
[gmx-users] Unable to install gromacs Seera Suryanarayana
[gmx-users] Unable to install gromacs Mark Abraham
[gmx-users] REMD: mdrun_mpi crash with segmentation fault (but mpi is working) Mark Abraham
[gmx-users] no residue type with Amber99SB-ILDN ff Ahmet yıldırım
[gmx-users] no residue type with Amber99SB-ILDN ff Mark Abraham
[gmx-users] Position restraints and free energy calculations Justin Lemkul
[gmx-users] no residue type with Amber99SB-ILDN ff Ahmet yıldırım
[gmx-users] no residue type with Amber99SB-ILDN ff Justin Lemkul
[gmx-users] no residue type with Amber99SB-ILDN ff Ahmet yıldırım
[gmx-users] no residue type with Amber99SB-ILDN ff Justin Lemkul
[gmx-users] no residue type with Amber99SB-ILDN ff Ahmet yıldırım
[gmx-users] no residue type with Amber99SB-ILDN ff Justin Lemkul
[gmx-users] Position restraints and free energy calculations Kortzak, Daniel
[gmx-users] Distance restraint between two chains' com WT Ren
[gmx-users] no residue type with Amber99SB-ILDN ff Ahmet yıldırım
[gmx-users] Covalent bond/crosslink formation with calcium Turgay Cakmak
[gmx-users] Helicity shivangi nangia
[gmx-users] Helicity Diogo Vila Viçosa
[gmx-users] A quick question regarding topology generation Agnivo Gosai
[gmx-users] Helicity shivangi nangia
[gmx-users] Helicity Diogo Vila Viçosa
[gmx-users] Helicity Justin Lemkul
[gmx-users] A quick question regarding topology generation Justin Lemkul
[gmx-users] Covalent bond/crosslink formation with calcium Justin Lemkul
[gmx-users] Distance restraint between two chains' com Justin Lemkul
[gmx-users] Helicity shivangi nangia
[gmx-users] Distance restraint between two chains' com WT Ren
[gmx-users] pdb2gmx question - protonation Agnivo Gosai
[gmx-users] pdb2gmx question - protonation Justin Lemkul
[gmx-users] Conversion of Harmonic potential parameters to Morse potential parameters Jashimuddin Ashraf
[gmx-users] Changing atom names from pdb to gro in editconf Rebeca García Fandiño
[gmx-users] Changing atom names from pdb to gro in editconf Justin Lemkul
[gmx-users] Question on forcefields? sujithkakkat .
[gmx-users] New web server for setup of membrane simulation systems Jochen Hub
[gmx-users] After solvation and before adding ions, number of molecules does not agree Thomas Lipscomb
[gmx-users] Question on forcefields? Yuri Garmay
[gmx-users] H-Bonding residues against specific frames Agnivo Gosai
[gmx-users] Umbrella Samling Alteration Alexander Law
[gmx-users] Salt bridge calculation using GROMACS analysis tools Agnivo Gosai
[gmx-users] Free energy calculations with pull code and umbrella sampling Kortzak, Daniel
[gmx-users] Query regarding generation of gaps between lipid molecules after minimisation even after using position restraints Antara mazumdar
[gmx-users] A question regarding electrostatic and coulomb energies. IÑIGO SAENZ
[gmx-users] g_rms with two trajectories Julian
[gmx-users] Umbrella Samling Alteration Justin Lemkul
[gmx-users] H-Bonding residues against specific frames Justin Lemkul
[gmx-users] g_rms with two trajectories Erik Marklund
[gmx-users] Query regarding generation of gaps between lipid molecules after minimisation even after using position restraints Justin Lemkul
[gmx-users] ERROR OBTAINED FOR NVT OF DOPC AND PROTEIN SIMULATIONS Antara mazumdar
[gmx-users] ERROR OBTAINED FOR NVT OF DOPC AND PROTEIN SIMULATIONS Justin Lemkul
[gmx-users] Query regarding gaps between lipid molecules in a heterogenous system of 1464 dopc and dopg Antara mazumdar
[gmx-users] pH during free energy calculation vivek sharma
[gmx-users] Query regarding gaps between lipid molecules in a heterogenous system of 1464 dopc and dopg Justin Lemkul
[gmx-users] pH during free energy calculation Justin Lemkul
[gmx-users] g_rms with two trajectories Julian
[gmx-users] g_rms with two trajectories Erik Marklund
[gmx-users] g_rms with two trajectories Smith, Micholas D.
[gmx-users] g_rms with two trajectories Julian
[gmx-users] Query regarding gaps between lipid molecules in a heterogenous system of 1464 dopc and dopg Agnivo Gosai
[gmx-users] A question regarding electrostatic and coulomb energies. Mark Abraham
[gmx-users] Umbrella Sampling and histograms smoothness Agnivo Gosai
[gmx-users] Cluster recommendations Szilárd Páll
[gmx-users] Umbrella Sampling and histograms smoothness Justin Lemkul
[gmx-users] Query regarding gaps between lipid molecules in a heterogenous system of 1464 dopc and dopg Justin Lemkul
[gmx-users] Umbrella Sampling and histograms smoothness Agnivo Gosai
[gmx-users] Umbrella Sampling and histograms smoothness Justin Lemkul
[gmx-users] Insufficient disk space error salam pradeep
[gmx-users] Insufficient disk space error Mark Abraham
[gmx-users] counting dihedral transitions not working with gmx angle Cristi Amariei
[gmx-users] Effect of time step size Faezeh Pousaneh
[gmx-users] REMD: mdrun_mpi crash with segmentation fault (but mpi is working) Felipe Villanelo
[gmx-users] counting dihedral transitions not working with gmx angle Mark Abraham
[gmx-users] Effect of time step size Mark Abraham
[gmx-users] What is wrong with enthalpy? Igor Shchechkin
[gmx-users] What is wrong with enthalpy? David van der Spoel
[gmx-users] Build-Gromacs installation error Szilárd Páll
[gmx-users] REMD: mdrun_mpi crash with segmentation fault (but mpi is working) Justin Lemkul
[gmx-users] Effect of time step size Faezeh Pousaneh
[gmx-users] Effect of time step size Justin Lemkul
[gmx-users] After solvation and before adding ions, number of molecules does not agree Thomas Lipscomb
[gmx-users] counting dihedral transitions not working with gmx angle (Mark Abraham) Cristi Amariei
[gmx-users] Effect of time step size Faezeh Pousaneh
[gmx-users] trajectory tools don't work with large .xtc / .trr files Wojciech Kopeć
[gmx-users] trajectory tools don't work with large .xtc / .trr files Rafael R. Pappalardo
[gmx-users] msd calculation mah maz
[gmx-users] trajectory tools don't work with large .xtc / .trr files Mark Abraham
[gmx-users] How to reply a message? Igor Shchechkin
[gmx-users] Effect of time step size Justin Lemkul
[gmx-users] How to reply a message? Justin Lemkul
[gmx-users] special coulombic interaction in 1-3 atoms (bonded atoms) Ting Zheng
[gmx-users] special coulombic interaction in 1-3 atoms (bonded atoms) Mark Abraham
[gmx-users] the issue of calculation of viscosity with NEMD 陈思言
[gmx-users] Umbrella Sampling and histograms smoothness lloyd riggs
[gmx-users] Insertion of a carbon nanotube in a system soumadwip ghosh
[gmx-users] the issue of calculation of viscosity with NEMD David van der Spoel
[gmx-users] Gromacs's FTP site problems Silvio a Beccara
[gmx-users] GAFF and alkynes Rebeca García Fandiño
[gmx-users] Effect of time step size Faezeh Pousaneh
[gmx-users] Gromacs's FTP site problems Mark Abraham
[gmx-users] Insertion of a carbon nanotube in a system Justin Lemkul
[gmx-users] GAFF and alkynes Justin Lemkul
[gmx-users] Effect of time step size Justin Lemkul
[gmx-users] single strand DNA in hairpin conformation Urszula Uciechowska
[gmx-users] single strand DNA in hairpin conformation Erik Marklund
[gmx-users] Effect of time step size Faezeh Pousaneh
[gmx-users] What is wrong with enthalpy? Igor Shchechkin
[gmx-users] GAFF and alkynes Rebeca García Fandiño
[gmx-users] GAFF and alkynes Rebeca García Fandiño
[gmx-users] problem installing gromacs- libcurl Marcello Cammarata
[gmx-users] problem installing gromacs- libcurl Marcello Cammarata
[gmx-users] Can only find GPU'S on first node Barnett, James W
[gmx-users] how to calculate angles (molecules directions) Maryam Kowsar
[gmx-users] Semiisotropic pressure coupling shivangi nangia
[gmx-users] Effect of time step size Justin Lemkul
[gmx-users] GAFF and alkynes Justin Lemkul
[gmx-users] Semiisotropic pressure coupling Justin Lemkul
[gmx-users] Semiisotropic pressure coupling shivangi nangia
[gmx-users] Semiisotropic pressure coupling shivangi nangia
[gmx-users] g_cluster (gromos method) creates clusters with members having RMSD greater than the cutoff to the cluster "middle" Christopher Neale
[gmx-users] Variable force constant in umbrella sampling Kortzak, Daniel
[gmx-users] ffnonbonded.itp and ffbonded.itp files are missing DPPC somehow Thomas Lipscomb
[gmx-users] Fwd: how to calculate angles (molecules directions) Maryam Kowsar
[gmx-users] Fwd: how to calculate angles (molecules directions) Christopher Neale
[gmx-users] gromacs Abid Channa
[gmx-users] gromacs Abid Channa
[gmx-users] Fwd: how to calculate angles (molecules directions) Maryam Kowsar
[gmx-users] Variable force constant in umbrella sampling Christopher Neale
[gmx-users] Fwd: how to calculate angles (molecules directions) Christopher Neale
[gmx-users] make_ndx selection of backbone residues 라지브간디
[gmx-users] Fwd: how to calculate angles (molecules directions) Maryam Kowsar
[gmx-users] Fwd: how to calculate angles (molecules directions) Christopher Neale
[gmx-users] make_ndx selection of backbone residues Christopher Neale
[gmx-users] gromacs Christopher Neale
[gmx-users] Semiisotropic pressure coupling Christopher Neale
[gmx-users] Fwd: how to calculate angles (molecules directions) Maryam Kowsar
[gmx-users] gromacs Abid Channa
[gmx-users] Variable force constant in umbrella sampling Kortzak, Daniel
[gmx-users] gromacs Alexander Law
[gmx-users] Difference between dihedral and torsional angles. B P
[gmx-users] Problem executing do_dssp in gromacs Aarti rana
[gmx-users] gromacs Abid Channa
[gmx-users] check for bad contacts and/or reduce the time step if appropriate Daniele Veclani
[gmx-users] multiple ligands topology Jennifer Vo
[gmx-users] Flat bottom position restraints Sabine Reisser
[gmx-users] calculating interaction energies of dimers and ligand RJ
[gmx-users] Flat bottom position restraints Sabine Reisser
[gmx-users] Flat bottom position restraints Sabine Reisser
[gmx-users] Effect of time step size Faezeh Pousaneh
[gmx-users] check for bad contacts and/or reduce the time step if appropriate Mark Abraham
[gmx-users] Can only find GPU'S on first node Smith, Micholas D.
[gmx-users] Semiisotropic pressure coupling Justin Lemkul
[gmx-users] Semiisotropic pressure coupling Justin Lemkul
[gmx-users] ffnonbonded.itp and ffbonded.itp files are missing DPPC somehow Justin Lemkul
[gmx-users] Difference between dihedral and torsional angles. Justin Lemkul
[gmx-users] Problem executing do_dssp in gromacs Justin Lemkul
[gmx-users] multiple ligands topology Justin Lemkul
[gmx-users] calculating interaction energies of dimers and ligand Justin Lemkul
[gmx-users] multiple ligands topology Jennifer Vo
[gmx-users] multiple ligands topology Justin Lemkul
[gmx-users] counting dihedral transitions not working with gmx angle (Mark Abraham) Cristi Amariei
[gmx-users] merge group BIRD
[gmx-users] merge group Justin Lemkul
[gmx-users] [ constraints ] in .rtp database not recognized by pdb2gmx Barnett, James W
[gmx-users] Semiisotropic pressure coupling shivangi nangia
[gmx-users] Semiisotropic pressure coupling Thomas Piggot
[gmx-users] electric fields mah maz
[gmx-users] Comb. Rule 2 LJ Params. Being Stored in .tpr as Rule 1 and Vice Versa? Barnett, James W
[gmx-users] multiple ligands topology Jennifer Vo
[gmx-users] GAFF and alkynes (Justin Lemkul) Rebeca García Fandiño
[gmx-users] Semiisotropic pressure coupling Piggot T.
[gmx-users] [ constraints ] in .rtp database not recognized by pdb2gmx Justin Lemkul
[gmx-users] Comb. Rule 2 LJ Params. Being Stored in .tpr as Rule 1 and Vice Versa? Justin Lemkul
[gmx-users] multiple ligands topology Justin Lemkul
[gmx-users] GAFF and alkynes (Justin Lemkul) Justin Lemkul
[gmx-users] Semiisotropic pressure coupling Justin Lemkul
[gmx-users] Semiisotropic pressure coupling Justin Lemkul
[gmx-users] Semiisotropic pressure coupling shivangi nangia
[gmx-users] Semiisotropic pressure coupling Justin Lemkul
[gmx-users] Semiisotropic pressure coupling Christopher Neale
[gmx-users] Larger simulation times because of many [ pairs ]? Fernando Yrazu
[gmx-users] Fwd: Odd behavior in log files for two simulations with only different nstlog for Gromacs 5.0.4 Shuxiang Li
[gmx-users] Fwd: Odd behavior in log files for two simulations with only different nstlog for Gromacs 5.0.4 Christopher Neale
[gmx-users] Fwd: Odd behavior in log files for two simulations with only different nstlog for Gromacs 5.0.4 Justin Lemkul
[gmx-users] g_cluster (gromos method) creates clusters with members having RMSD greater than the cutoff to the cluster "middle" Christopher Neale
[gmx-users] Larger simulation times because of many [ pairs ]? Mark Abraham
[gmx-users] How to examine our created topology Faezeh Pousaneh
[gmx-users] How to examine our created topology Faezeh Pousaneh
[gmx-users] Fwd: Odd behavior in log files for two simulations with only different nstlog for Gromacs 5.0.4 Mark Abraham
[gmx-users] Umbrella sampling restraining potential Agnivo Gosai
[gmx-users] Semiisotropic pressure coupling shivangi nangia
[gmx-users] lower Area per lipid for DPPC with CHARMM36 tarak karmakar
[gmx-users] Peptide-membrane simulation force field parameters tarak karmakar
[gmx-users] lower Area per lipid for DPPC with CHARMM36 Justin Lemkul
[gmx-users] Semiisotropic pressure coupling Justin Lemkul
[gmx-users] Umbrella sampling restraining potential Justin Lemkul
[gmx-users] How to examine our created topology Justin Lemkul
[gmx-users] error: Atom 1 in multiple Energy Mon. groups nazli kashani javid
[gmx-users] error: Atom 1 in multiple Energy Mon. groups Justin Lemkul
[gmx-users] error: Atom 1 in multiple Energy Mon. groups nazli kashani javid
[gmx-users] error: Atom 1 in multiple Energy Mon. groups Justin Lemkul
[gmx-users] error: Atom 1 in multiple Energy Mon. groups nazli kashani javid
[gmx-users] error: Atom 1 in multiple Energy Mon. groups Justin Lemkul
[gmx-users] error: Atom 1 in multiple Energy Mon. groups nazli kashani javid
[gmx-users] How to examine our created topology Faezeh Pousaneh
[gmx-users] How to examine our created topology Justin Lemkul
[gmx-users] Semiisotropic pressure coupling shivangi nangia
[gmx-users] Semiisotropic pressure coupling Justin Lemkul
[gmx-users] Semiisotropic pressure coupling Justin Lemkul
[gmx-users] electric fields mah maz
[gmx-users] electric fields Justin Lemkul
[gmx-users] NVT step asasa qsqs
[gmx-users] Semiisotropic pressure coupling shivangi nangia
[gmx-users] Semiisotropic pressure coupling Justin Lemkul
[gmx-users] Can only find GPU'S on first node Barnett, James W
[gmx-users] electric fields David van der Spoel
[gmx-users] electric fields Justin Lemkul
[gmx-users] electric fields mah maz
[gmx-users] electric fields David van der Spoel
[gmx-users] NVT step Justin Lemkul
[gmx-users] counting dihedral transitions not working with gmx angle (Mark Abraham) Mark Abraham
[gmx-users] Re;calculating interaction energies of dimers and ligand 라지브간디
[gmx-users] Re;calculating interaction energies of dimers and ligand RJ
[gmx-users] Regarding DSSP HANNIBAL LECTER
[gmx-users] Plz help File input/output error: Cannot write trajectory frame; salam pradeep
[gmx-users] Problem executing do_dssp in gromacs Aarti rana
[gmx-users] multiple ligands topology Jennifer Vo
[gmx-users] breaking S-S bond using pdb2gmx Sahithya S Iyer
[gmx-users] GPU Installation Carmen Di Giovanni
[gmx-users] lower Area per lipid for DPPC with CHARMM36 tarak karmakar
[gmx-users] GPU Installation Mark Abraham
[gmx-users] Re; calculating interaction energies of dimers and ligand Justin Lemkul
[gmx-users] breaking S-S bond using pdb2gmx Justin Lemkul
[gmx-users] multiple ligands topology Justin Lemkul
[gmx-users] Problem executing do_dssp in gromacs Justin Lemkul
[gmx-users] GPU Installation Carmen Di Giovanni
[gmx-users] breaking S-S bond using pdb2gmx Sahithya S Iyer
[gmx-users] Regarding DSSP Justin Lemkul
[gmx-users] Problem executing do_dssp in gromacs Justin Lemkul
[gmx-users] Semiisotropic pressure coupling shivangi nangia
[gmx-users] Regarding DSSP HANNIBAL LECTER
[gmx-users] Regarding DSSP Justin Lemkul
[gmx-users] Regarding DSSP HANNIBAL LECTER
[gmx-users] Regarding DSSP Justin Lemkul
[gmx-users] Problem in new version of Gromacs 5.0 Faezeh Pousaneh
[gmx-users] Problem in new version of Gromacs 5.0 Faezeh Pousaneh
[gmx-users] Problem in new version of Gromacs 5.0 Justin Lemkul
[gmx-users] Regarding DSSP HANNIBAL LECTER
[gmx-users] Regarding DSSP Justin Lemkul
[gmx-users] Regarding DSSP HANNIBAL LECTER
[gmx-users] Regarding DSSP Justin Lemkul
[gmx-users] Regarding DSSP HANNIBAL LECTER
[gmx-users] Regarding DSSP Justin Lemkul
[gmx-users] Regarding DSSP HANNIBAL LECTER
[gmx-users] Semiisotropic pressure coupling shivangi nangia
[gmx-users] Double counting of h-bonds g_hbond:issue Udaya Dahal
[gmx-users] Problem executing do_dssp in gromacs Aarti rana
[gmx-users] Regarding DSSP Mark Abraham
[gmx-users] lower Area per lipid for DPPC with CHARMM36 tarak karmakar
[gmx-users] Semiisotropic pressure coupling tarak karmakar
[gmx-users] Problem in new version of Gromacs 5.0 Faezeh Pousaneh
[gmx-users] Heads up on Intel MPI 5.0.1.035 bug in mpigcc causing cmake problems Åke Sandgren
[gmx-users] Problem in new version of Gromacs 5.0 Mark Abraham
[gmx-users] Heads up on Intel MPI 5.0.1.035 bug in mpigcc causing cmake problems Åke Sandgren
[gmx-users] Problem in new version of Gromacs 5.0 Faezeh Pousaneh
[gmx-users] Problem in new version of Gromacs 5.0 Mark Abraham
[gmx-users] mdrun -nsteps Sabine Reisser
[gmx-users] mdrun -nsteps Tsjerk Wassenaar
[gmx-users] Heads up on Intel MPI 5.0.1.035 bug in mpigcc causing cmake problems Szilárd Páll
[gmx-users] ffbond.itp marzieh dehghan
[gmx-users] mdrun -nsteps Mark Abraham
[gmx-users] Double counting of h-bonds g_hbond:issue Justin Lemkul
[gmx-users] Problem executing do_dssp in gromacs Justin Lemkul
[gmx-users] Semiisotropic pressure coupling Justin Lemkul
[gmx-users] Semiisotropic pressure coupling Justin Lemkul
[gmx-users] ffbond.itp Justin Lemkul
[gmx-users] [MGMS-DS]: Molecular Modelling Workshop March 9-11, 2015 in Erlangen, Germany Harald Lanig
[gmx-users] free energy calculation: combination of position restraint +refcoord_scaling cause crash during NPT Jin Zhang
[gmx-users] Double counting of h-bonds g_hbond:issue Udaya Dahal
[gmx-users] Semiisotropic pressure coupling tarak karmakar
[gmx-users] mdrun -nsteps Sabine Reisser
[gmx-users] Double counting of h-bonds g_hbond:issue Justin Lemkul
[gmx-users] free energy calculation: combination of position restraint +refcoord_scaling cause crash during NPT Justin Lemkul
[gmx-users] simulation of heme along with h2o2 Sanchaita Rajkhowa
[gmx-users] GPU low performance Carmen Di Giovanni
[gmx-users] simulation of heme along with h2o2 Justin Lemkul
[gmx-users] GPU low performance Justin Lemkul
[gmx-users] GPU low performance Carmen Di Giovanni
[gmx-users] GPU low performance Barnett, James W
[gmx-users] GPU low performance Justin Lemkul
[gmx-users] GPU low performance Carmen Di Giovanni
[gmx-users] GPU low performance Carmen Di Giovanni
[gmx-users] GPU low performance Justin Lemkul
[gmx-users] Problems Running Gromacs v-5.0.4 Stephen P. Molnar
[gmx-users] GPU low performance Szilárd Páll
[gmx-users] GPU low performance Szilárd Páll
[gmx-users] free energy calculation: combination of position restraint +refcoord_scaling cause crash during NPT (Justin Lemkul) Jin Zhang
[gmx-users] GPU low performance Carmen Di Giovanni
[gmx-users] GPU low performance Szilárd Páll
[gmx-users] GPU low performance Szilárd Páll
[gmx-users] GPU low performance Szilárd Páll
[gmx-users] simulation of heme along with h2o2 Sanchaita Rajkhowa
[gmx-users] Need of mdp files Antara mazumdar
[gmx-users] Imidazolium ring opening during energy minimization Meena Singh
[gmx-users] GPU low performance Carmen Di Giovanni
[gmx-users] GPU low performance Carmen Di Giovanni
[gmx-users] GPU low performance Carmen Di Giovanni
[gmx-users] simulation of heme along with h2o2 Sanchaita Rajkhowa
[gmx-users] Need of mdp files Justin Lemkul
[gmx-users] Imidazolium ring opening during energy minimization Justin Lemkul
[gmx-users] simulation of heme along with h2o2 Justin Lemkul
[gmx-users] simulation of heme along with h2o2 Justin Lemkul
[gmx-users] topolbuild error Zahra Ghanbari
[gmx-users] GPU low performance Szilárd Páll
[gmx-users] check_bonds_timestep() only reports the first suspicious bond Mario Fernández Pendás
[gmx-users] topolbuild error Ray, Bruce D
[gmx-users] Double counting of h-bonds g_hbond:issue Udaya Dahal
[gmx-users] topolbuild error Zahra Ghanbari
[gmx-users] GPU low performance Carmen Di Giovanni
[gmx-users] DNA-Protein complex MD failing virginia miguel
[gmx-users] topolbuild error Ray, Bruce D
[gmx-users] check_bonds_timestep() only reports the first suspicious bond Mark Abraham
[gmx-users] GPU low performance Szilárd Páll
[gmx-users] DNA-Protein complex MD failing Justin Lemkul
[gmx-users] Umbrella Sampling and Histogram Agnivo Gosai
[gmx-users] check_bonds_timestep() only reports the first suspicious bond Mario Fernández Pendás
[gmx-users] Heating a wall adjacent to the fluid Rahul Chatterjee
[gmx-users] MD run failed.. Kalyanashis Jana
[gmx-users] MD run failed.. Kalyanashis Jana
[gmx-users] DNA-Protein complex MD failing virginia miguel
[gmx-users] hello every one rajan kumar
[gmx-users] How to examine our created topology Faezeh Pousaneh
[gmx-users] How to examine our created topology Faezeh Pousaneh
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? David McGiven
[gmx-users] multiple ligands topology Jennifer Vo
[gmx-users] Various errors in pulling simulations Tim Stauch
[gmx-users] Cluster recommendations David McGiven
[gmx-users] HOW TO CONVERT .XTC FILE TO DCD FORMAT rajan kumar
[gmx-users] Umbrella Sampling and Histogram Justin Lemkul
[gmx-users] Heating a wall adjacent to the fluid Justin Lemkul
[gmx-users] MD run failed.. Justin Lemkul
[gmx-users] DNA-Protein complex MD failing Justin Lemkul
[gmx-users] HOW TO CONVERT .XTC FILE TO DCD FORMAT Guillaume Chevrot
[gmx-users] How to examine our created topology Justin Lemkul
[gmx-users] Various errors in pulling simulations Justin Lemkul
[gmx-users] HOW TO CONVERT .XTC FILE TO DCD FORMAT Justin Lemkul
[gmx-users] HOW TO CONVERT .XTC FILE TO DCD FORMAT Spyridon Vicatos
[gmx-users] HOW TO CONVERT .XTC FILE TO DCD FORMAT rajan kumar
[gmx-users] How to examine our created topology Faezeh Pousaneh
[gmx-users] Simulation of polarizable Carbon nanotubes Jashimuddin Ashraf
[gmx-users] MD run failed.. HANNIBAL LECTER
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? Szilárd Páll
[gmx-users] MD run failed.. Justin Lemkul
[gmx-users] Simulation of polarizable Carbon nanotubes Justin Lemkul
[gmx-users] electric fields mah maz
[gmx-users] Umbrella Sampling and Histogram Agnivo Gosai
[gmx-users] MD run failed.. HANNIBAL LECTER
[gmx-users] building topology by ATB server Saman Shahriyari
[gmx-users] Umbrella Sampling and Histogram Agnivo Gosai
[gmx-users] analysis of the secondary structure diagram nazli kashani javid
[gmx-users] analysis of the secondary structure diagram Justin Lemkul
[gmx-users] Simulation of polarizable Carbon nanotubes Jashimuddin Ashraf
[gmx-users] analysis of the secondary structure diagram Nazli
[gmx-users] help to select a faster system for gromacs MD runs SAKO MIRZAIE
[gmx-users] mdrun crash rahul dhakne
[gmx-users] ffbond.itp marzieh dehghan
[gmx-users] Simulation of polarizable Carbon nanotubes Peter Kroon
[gmx-users] g_rdf leila salimi
[gmx-users] mdrun crash Justin Lemkul
[gmx-users] ffbond.itp Justin Lemkul
[gmx-users] Simulation of polarizable Carbon nanotubes Justin Lemkul
[gmx-users] g_rdf Justin Lemkul
[gmx-users] Error during mdrun soumadwip ghosh
[gmx-users] Error during mdrun Rohit Farmer
[gmx-users] Error during mdrun Justin Lemkul
[gmx-users] Beyond the KALP15 in DPPC tutorial and doing analysis in GROMACS Thomas Lipscomb
[gmx-users] Beyond the KALP15 in DPPC tutorial and doing analysis in GROMACS Justin Lemkul
[gmx-users] How I extend command Abid Channa
[gmx-users] Gromacs in windows 7 with GPU 라지브간디
[gmx-users] How I extend command? Abid Channa
[gmx-users] How I extend command? Chandan Choudhury
[gmx-users] Application of electric field on membrane petrishia petrishia
[gmx-users] Gromacs in windows 7 with GPU Mirco Wahab
[gmx-users] On the collective dynamics in terms of NMA and PCA James Starlight
[gmx-users] On the collective dynamics in terms of NMA and PCA Tsjerk Wassenaar
[gmx-users] On the collective dynamics in terms of NMA and PCA Tsjerk Wassenaar
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? David McGiven
[gmx-users] On the collective dynamics in terms of NMA and PCA James Starlight
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? Harry Mark Greenblatt
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? David McGiven
[gmx-users] How I extend command Rohit Farmer
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? Harry Mark Greenblatt
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? Justin Lemkul
[gmx-users] modified residues and residual charge Harry Mark Greenblatt
[gmx-users] On the collective dynamics in terms of NMA and PCA Tsjerk Wassenaar
[gmx-users] How to perform simulation between initial and final structures ananyachatterjee
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? Szilárd Páll
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? Szilárd Páll
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? Szilárd Páll
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? David McGiven
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? Téletchéa Stéphane
[gmx-users] g_rdf leila salimi
[gmx-users] Announcement: release of FESetup 1.1 Hannes Loeffler
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? Szilárd Páll
[gmx-users] Doubt about energies in a very simple system IÑIGO SAENZ
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? Téletchéa Stéphane
[gmx-users] several runs mah maz
[gmx-users] Application of electric field on membrane David van der Spoel
[gmx-users] Computing Resource - Laptop Douglas Grahame
[gmx-users] GROMOS vs. CHARMM dihedrals Bianca Villavicencio
[gmx-users] GROMOS vs. CHARMM dihedrals Justin Lemkul
[gmx-users] Doubt about energies in a very simple system Justin Lemkul
[gmx-users] several runs mah maz
[gmx-users] several runs Justin Lemkul
[gmx-users] several runs mah maz
[gmx-users] Doubt about energies in a very simple system Mark Abraham
[gmx-users] Computing Resource - Laptop Szilárd Páll
[gmx-users] Doubt about energies in a very simple system IÑIGO SAENZ
[gmx-users] Computing Resource - Laptop Douglas Grahame
[gmx-users] several runs Mark Abraham
[gmx-users] several runs Victor Rosas Garcia
[gmx-users] several runs Szilárd Páll
[gmx-users] Computing Resource - Laptop Szilárd Páll
[gmx-users] several runs Szilárd Páll
[gmx-users] Umbrella Sampling Dissociation Constant Alexander Law
[gmx-users] Umbrella Sampling Dissociation Constant Alexander Law
[gmx-users] Beyond the KALP15 in DPPC tutorial and doing analysis in GROMACS Thomas Lipscomb
[gmx-users] Energy minimization for Inositol pyrophosphate ashish bihani
[gmx-users] several runs mah maz
[gmx-users] Application of electric field on membrane petrishia petrishia
[gmx-users] GTX980 performance Carmen Di Giovanni
[gmx-users] Computing Resource - Laptop VITALY VITALIEVICH CHABAN
[gmx-users] NVIDIA GTX cards in Rackable servers, how do you do it ? Harry Mark Greenblatt
[gmx-users] g_MSD results for different sampling intervals Carlos SOTO GARZA
[gmx-users] screen output and total drift Ahmet yıldırım
[gmx-users] Doubt about energies in a very simple system Justin Lemkul
[gmx-users] Beyond the KALP15 in DPPC tutorial and doing analysis in GROMACS Justin Lemkul
[gmx-users] Energy minimization for Inositol pyrophosphate Justin Lemkul
[gmx-users] Application of electric field on membrane Justin Lemkul
[gmx-users] Format for nonbonded interactions (pairs) in a residue definition ashish bihani
[gmx-users] g_MSD results for different sampling intervals Justin Lemkul
[gmx-users] Problem executing do_dssp in gromacs Aarti rana
[gmx-users] Problem executing do_dssp in gromacs Justin Lemkul
[gmx-users] GNM from .xtc file rajan kumar
[gmx-users] GTX980 performance Szilárd Páll
[gmx-users] User Defined walls and Potential Karnesh Jain
[gmx-users] GROMACS 4.6.7 not running on more than 16 MPI threads Agnivo Gosai
[gmx-users] GROMACS 4.6.7 not running on more than 16 MPI threads Mark Abraham
[gmx-users] Beyond the KALP15 in DPPC tutorial and doing analysis in GROMACS Thomas Lipscomb
[gmx-users] GROMACS 4.6.7 not running on more than 16 MPI threads Szilárd Páll
[gmx-users] GROMACS 4.6.7 not running on more than 16 MPI threads Agnivo Gosai
[gmx-users] GROMACS 4.6.7 not running on more than 16 MPI threads Agnivo Gosai
[gmx-users] Problem executing do_dssp in gromacs Aarti rana
[gmx-users] How do we calculate free energy of simulated protein Seera Suryanarayana
[gmx-users] about source code of the old version of GROAMCS (1.0 to 2.0) Man Hoang Viet
[gmx-users] Regarding RDF calculations soumadwip ghosh
[gmx-users] gromacs_win32.zip CPU version: All MS_Windows version: XP/NT/95 Libraries: Static Size: 17633280 FFTW version: 2.1.3 MPI support: no Installation prefix: customizable Comments: This is an unsupported native port of Gromacs to MS Windows. Start setup.exe after you have extracted all files. Note that you will have to specify the location of cpp in your mdp files - I\'ve included a free cpp in the gromacs binary directory. Contributed by: Erik Lindahl (lindahl at gromacs.org) Vasiliy Znamenskiy
[gmx-users] gromacs_win32.zip CPU version: All MS_Windows version: XP/NT/95 Libraries: Static Size: 17633280 FFTW version: 2.1.3 MPI support: no Installation prefix: customizable Comments: This is an unsupported native port of Gromacs to MS Windows. Start setup.exe after you have extracted all files. Note that you will have to specify the location of cpp in your mdp files - I\'ve included a free cpp in the gromacs binary directory. Contributed by: Erik Lindahl (lindahl at gromacs.org) ms
[gmx-users] How do we calculate free energy of simulated protein ms
[gmx-users] GTX980 performance Carmen Di Giovanni
[gmx-users] GTX980 performance Carmen Di Giovanni
[gmx-users] GPU low performance Carmen Di Giovanni
[gmx-users] Error in generated Replica Exchange statistics in log file Abhi Acharya
[gmx-users] GMX 5.0 compilation across different platforms David McGiven
[gmx-users] Doubt about energies in a very simple system IÑIGO SAENZ
[gmx-users] GMX 5.0 compilation across different platforms Szilárd Páll
[gmx-users] GMX 5.0 compilation across different platforms David McGiven
[gmx-users] Re : GROMACS 4.6.7 not running on more than 16 MPI threads Agnivo Gosai
[gmx-users] Problems Running Gromacs v-5.0.4 Stephen P. Molnar
[gmx-users] Doubt about energies in a very simple system Mark Abraham
[gmx-users] Beyond the KALP15 in DPPC tutorial and doing analysis in GROMACS Justin Lemkul
[gmx-users] Problem executing do_dssp in gromacs Justin Lemkul
[gmx-users] Error in generated Replica Exchange statistics in log file Mark Abraham
[gmx-users] about source code of the old version of GROAMCS (1.0 to 2.0) Mark Abraham
[gmx-users] Regarding RDF calculations Justin Lemkul
[gmx-users] Re : GROMACS 4.6.7 not running on more than 16 MPI threads Szilárd Páll
[gmx-users] Problems Running Gromacs v-5.0.4 Justin Lemkul
[gmx-users] Re : Re : GROMACS 4.6.7 not running on more than 16 MPI threads Agnivo Gosai
[gmx-users] Umbrella sampling Tutorial Fatal Error Nima Soltani
[gmx-users] Fwd: Umbrella sampling Tutorial Fatal Error Nima Soltani
[gmx-users] Fwd: Umbrella sampling Tutorial Fatal Error Mohsen Ramezanpour
[gmx-users] Problems Running Gromacs v-5.0.4 Stephen P. Molnar
[gmx-users] Fwd: Umbrella sampling Tutorial Fatal Error Justin Lemkul
[gmx-users] Creating POSRES option for MDP file Agnivo Gosai
[gmx-users] Creating POSRES option for MDP file Justin Lemkul
[gmx-users] Questions regarding usage of the covariance analysis James Starlight
[gmx-users] Questions regarding usage of the covariance analysis James Starlight
[gmx-users] Questions regarding usage of the covariance analysis Justin Lemkul
[gmx-users] about source code of the old version of GROAMCS (1.0 to 2.0) Man Hoang Viet

Last message date: Sat Feb 28 21:16:11 CET 2015
Archived on: Sat Feb 28 21:16:13 CET 2015

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