December 2010 Archives by date

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Starting: Wed Dec 1 00:06:14 CET 2010
Ending: Fri Dec 31 15:28:15 CET 2010
Messages: 891

[gmx-users] Ions and charge groups Guido Polles
[gmx-users] Ions and charge groups Justin A. Lemkul
[gmx-users] Ions and charge groups Guido Polles
[gmx-users] changing the velocity in trajectory file sreelakshmi ramesh
[gmx-users] water-air interface 铁锋彭
[gmx-users] add a new force field to the pdb2gmx list Jia Haitao
[gmx-users] add a new force field to the pdb2gmx list Yang Ye
[gmx-users] add a new force field to the pdb2gmx list Mark Abraham
[gmx-users] add a new force field to the pdb2gmx list Mark Abraham
[gmx-users] water-air interface Mark Abraham
[gmx-users] add a new force field to the pdb2gmx list Jia Haitao
[gmx-users] add a new force field to the pdb2gmx list Mark Abraham
[gmx-users] Reg:Uncertainty in the average value vinothkumar mohanakrishnan
[gmx-users] how to specify a location of a molecule in the system Adva Suez
[gmx-users] how to specify a location of a molecule in the system Erik Marklund
[gmx-users] Reg: Standard error vinothkumar mohanakrishnan
[gmx-users] Reg: Standard error Mark Abraham
[gmx-users] Some tools not described any more in online manual Emanuel Peter
[gmx-users] Reg: Standard error vinothkumar mohanakrishnan
[gmx-users] Some tools not described any more in online manual Justin A. Lemkul
[gmx-users] how to specify a location of a molecule in the system Justin A. Lemkul
[gmx-users] v-rescale and conserved energy Mikhail Stukan
[gmx-users] Re: gmx-users Digest, Vol 80, Issue 6 lloyd riggs
[gmx-users] air-water interface 铁锋彭
[gmx-users] v-rescale and conserved energy Berk Hess
[gmx-users] Re:Re-installation(4.5.3) mdrun crashes? lloyd riggs
[gmx-users] Re:Re-installation(4.5.3) mdrun crashes? Justin A. Lemkul
[gmx-users] C6 attractive term off OPLSAA nishap.patel at utoronto.ca
[gmx-users] C6 attractive term off OPLSAA Justin A. Lemkul
[gmx-users] C6 attractive term off OPLSAA nishap.patel at utoronto.ca
[gmx-users] Reg: Standard error Mark Abraham
[gmx-users] air-water interface Mark Abraham
[gmx-users] C6 attractive term off OPLSAA Berk Hess
[gmx-users] C6 attractive term off OPLSAA nishap.patel at utoronto.ca
[gmx-users] Re:Re: Re:RE:Re-installation(4.5.3) mdrun crashes? (Justin A. Lemkul) lloyd riggs
[gmx-users] RE:C6 attractive term off OPLSAA nishap.patel at utoronto.ca
[gmx-users] Cut-offs using CHARMM27 ff Hassan Shallal
[gmx-users] printing a trajectory file in readable format starting from a specific frame other than zero Silvia Crivelli
[gmx-users] printing a trajectory file in readable format starting from a specific frame other than zero Roland Schulz
[gmx-users] Cut-offs using CHARMM27 ff Roland Schulz
[gmx-users] virtual sites and heavy atoms for longer time steps Hassan Shallal
[gmx-users] virtual sites and heavy atoms for longer time steps Mark Abraham
[gmx-users] RE:C6 attractive term off OPLSAA Mark Abraham
[gmx-users] Restraining water Guido Polles
[gmx-users] Re: air-water interface Vitaly Chaban
[gmx-users] Restraining water Mark Abraham
[gmx-users] How to suppress the error "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group" WU Yanbin
[gmx-users] How to suppress the error "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group" Mark Abraham
Antw: [gmx-users] How to suppress the error "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group" Emanuel Peter
[gmx-users] Fwd: lateral diffusion coefficients on a spherical surface Thomas Piggot
[gmx-users] Restraining water David Rodríguez
[gmx-users] add a new force field to the pdb2gmx list Jia Haitao
[gmx-users] How to suppress the error "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group" Carsten Kutzner
[gmx-users] Allocation memory failure with g_msd (version 4.5.X) Javier Cerezo
[gmx-users] individual lateral diffusion coefficients Ángel Piñeiro
[gmx-users] Re: individual lateral diffusion coefficients Ángel Piñeiro
[gmx-users] proton proton transfer Olga Ivchenko
[gmx-users] Re: individual lateral diffusion coefficients Javier Cerezo
[gmx-users] proton proton transfer Justin A. Lemkul
[gmx-users] Re: individual lateral diffusion coefficients Ángel Piñeiro
[gmx-users] Re: individual lateral diffusion coefficients Javier Cerezo
[gmx-users] proton proton transfer Olga Ivchenko
[gmx-users] proton proton transfer Ran Friedman
[gmx-users] proton proton transfer Ran Friedman
[gmx-users] .pqr to .pdb mohsen ramezanpour
[gmx-users] .pqr to .pdb Justin A. Lemkul
[gmx-users] .pqr to .pdb Maximiliano Figueroa
[gmx-users] .pqr to .pdb mohsen ramezanpour
[gmx-users] Re: individual lateral diffusion coefficients Ángel Piñeiro
[gmx-users] Re: individual lateral diffusion coefficients Justin A. Lemkul
[gmx-users] proton proton transfer Erik Marklund
[gmx-users] Re: individual lateral diffusion coefficients Javier Cerezo
[gmx-users] Re: individual lateral diffusion coefficients Javier Cerezo
[gmx-users] .pqr to .pdb mohsen ramezanpour
[gmx-users] Note on oscillation period / time step Robin C. Underwood
[gmx-users] Note on oscillation period / time step Javier Cerezo
[gmx-users] Note on oscillation period / time step Naga Rajesh Tummala
[gmx-users] Note on oscillation period / time step Justin A. Lemkul
[gmx-users] individual lateral diffusion coefficients Justin A. Lemkul
[gmx-users] Re: individual lateral diffusion coefficients Justin A. Lemkul
[gmx-users] Re: individual lateral diffusion coefficients XAvier Periole
[gmx-users] Note on oscillation period / time step Javier Cerezo
[gmx-users] Re: Note on oscillation period / time step Robin C. Underwood
[gmx-users] Re: Note on oscillation period / time step Justin A. Lemkul
[gmx-users] Re: individual lateral diffusion coefficients Ángel Piñeiro
[gmx-users] Re: individual lateral diffusion coefficients Dallas Warren
[gmx-users] Re: individual lateral diffusion coefficients Javier Cerezo
[gmx-users] creat .gro; select force field gromacs
[gmx-users] cumulative numbers or running coordination numbers ? Vitaly Chaban
[gmx-users] tpbconv -zeroq results all coulombic energies to zero BIN ZHANG
[gmx-users] tpbconv -zeroq results all coulombic energies to zero David van der Spoel
[gmx-users] proton proton transfer Olga Ivchenko
[gmx-users] Re: individual lateral diffusion coefficients Ángel Piñeiro
[gmx-users] Protein jumping out of water box גדעון לפידות
[gmx-users] Protein jumping out of water box Kukol, Andreas
[gmx-users] Protein jumping out of water box Justin A. Lemkul
[gmx-users] creat .gro; select force field Justin A. Lemkul
[gmx-users] Which .tpr file to use for g_rms? Anirban Ghosh
[gmx-users] Which .tpr file to use for g_rms? Justin A. Lemkul
[gmx-users] pdb2gmx and atomtype.atp Sarath Chandra
[gmx-users] pdb2gmx and atomtype.atp Justin A. Lemkul
[gmx-users] pdb2gmx and atomtype.atp Sarath Chandra
[gmx-users] pdb2gmx and atomtype.atp Justin A. Lemkul
[gmx-users] Which .tpr file to use for g_rms? Anirban Ghosh
[gmx-users] Re:Re: tpbconv -zeroq results all coulombic energies to zero BIN ZHANG
[gmx-users] Which .tpr file to use for g_rms? Justin A. Lemkul
[gmx-users] sasa calculation with different gromacs versions Rocco Caliandro
[gmx-users] sasa calculation with different gromacs versions Justin A. Lemkul
[gmx-users] writing the means of every 100 potential energies into an output file mustafa bilsel
[gmx-users] writing the means of every 100 potential energies into an output file Justin A. Lemkul
[gmx-users] Which .tpr file to use for g_rms? Anirban Ghosh
[gmx-users] Which .tpr file to use for g_rms? Mark Abraham
[gmx-users] Which .tpr file to use for g_rms? Anirban Ghosh
[gmx-users] Which .tpr file to use for g_rms? Mark Abraham
[gmx-users] two graphene sheets are blowing up zhongjin
[gmx-users] two graphene sheets are blowing up Mark Abraham
[gmx-users] MOPAC gromacs mdreun error vidhya sankar
[gmx-users] Ramachandran plot for non standar residues Rebeca García Fandiño
[gmx-users] Ramachandran plot for non standar residues Justin A. Lemkul
[gmx-users] Desktop Freezes While Using mdrun-gpu Solomon Berman
[gmx-users] [OT] Generate random coil protein conformations? ms
[gmx-users] [OT] Generate random coil protein conformations? Mark Abraham
[gmx-users] [OT] Generate random coil protein conformations? ms
[gmx-users] dna, lipid simulation Amit Choubey
[gmx-users] Re: MOPAC gromacs mdreun error (vidhya sankar) Gerrit Groenhof
[gmx-users] Change in structure after solvation_Gromacs swagata chakraborty
[gmx-users] LINCS WARNING Raymond.nuist
[gmx-users] Change in structure after solvation_Gromacs ms
[gmx-users] Restraining water Oliver Grant
[gmx-users] dna, lipid simulation Itamar Kass (Med)
[gmx-users] dna, lipid simulation Justin A. Lemkul
[gmx-users] Change in structure after solvation_Gromacs Justin A. Lemkul
[gmx-users] LINCS WARNING Justin A. Lemkul
[gmx-users] Change in structure after solvation_Gromacs ms
[gmx-users] Re: Re: Discrepancy between -chargegrp and -nochargegrp in simulations with CHARMM ff, Why ? sa
[gmx-users] g_hbond results inconsistent between v4.0.7 and v4.5.1 Robin C. Underwood
[gmx-users] Re: polymer simulations in gromacs Justin A. Lemkul
[gmx-users] Re: polymer simulations in gromacs ms
[gmx-users] dna, lipid simulation Thomas Piggot
[gmx-users] g_hbond results inconsistent between v4.0.7 and v4.5.1 Erik Marklund
[gmx-users] dna, lipid simulation Amit Choubey
[gmx-users] : MOPAC gromacs mdreun error (vidhya sankar) vidhya sankar
[gmx-users] Crashed run shiva birgani
[gmx-users] Crashed run Shi Wenxiong (Dr)
Subject: [gmx-users] : MOPAC gromacs mdreun error (vidhya sankar) Gerrit Groenhof
[gmx-users] Crashed run Mark Abraham
[gmx-users] questions about long-range electrostatic interaction in membrane systems Jianguo Li
[gmx-users] Constraining two virtual sites Sebastian Fritsch
[gmx-users] Constraining two virtual sites Mark Abraham
[gmx-users] Re: Help - LINCS WARNING: bonds that rotated more than 30 degrees Justin A. Lemkul
[gmx-users] Constraining two virtual sites Berk Hess
[gmx-users] MOPAC gromacs mdreun error (vidhya sankar) vidhya sankar
[gmx-users] Constraining two virtual sites Sebastian Fritsch
[gmx-users] Energy-groups? nishap.patel at utoronto.ca
[gmx-users] Energy-groups? Justin A. Lemkul
[gmx-users] Energy-groups? nishap.patel at utoronto.ca
[gmx-users] Energy-groups? Justin A. Lemkul
[gmx-users] Re: gmx-users Digest, Vol 80, Issue 41 Gerrit Groenhof
[gmx-users] Energy-groups? nishap.patel at utoronto.ca
[gmx-users] Change in structure after solvation_Gromacs swagata chakraborty
[gmx-users] LJ Plot nishap.patel at utoronto.ca
[gmx-users] LJ Plot Justin A. Lemkul
[gmx-users] Change in structure after solvation_Gromacs Justin A. Lemkul
[gmx-users] LJ Plot nishap.patel at utoronto.ca
[gmx-users] LJ Plot Justin A. Lemkul
[gmx-users] LJ Plot nishap.patel at utoronto.ca
[gmx-users] LJ Plot Mark Abraham
[gmx-users] Re: MOPAC gromacs mdreun error (vidhya sankar) Vitaly Chaban
[gmx-users] pressure fluctuations Hassan Shallal
[gmx-users] pressure fluctuations Justin A. Lemkul
[gmx-users] LJ Plot ms
[gmx-users] LJ Plot nishap.patel at utoronto.ca
[gmx-users] LJ Plot Justin A. Lemkul
[gmx-users] Inaccurate time frame Hsin-Lin Chiang
[gmx-users] Inaccurate time frame Mark Abraham
[gmx-users] gromacs-4.5.3 installation error pawan raghav
[gmx-users] Inaccurate time frame Hsin-Lin Chiang
[gmx-users] Inaccurate time frame Mark Abraham
[gmx-users] Inaccurate time frame Hsin-Lin Chiang
[gmx-users] Re: gmx-users Digest, Vol 80, Issue 41 vidhya sankar
[gmx-users] conversion of gromacs files to amber files leila karami
[gmx-users] Calculate ion disasociation constant גדעון לפידות
[gmx-users] Inaccurate time frame Mark Abraham
[gmx-users] Inaccurate time frame Hsin-Lin Chiang
[gmx-users] QMMM, Segmentation fault Olga Ivchenko
[gmx-users] Re: QMMM, Segmentation fault Olga Ivchenko
[gmx-users] Reg: Surface tension of water vinothkumar mohanakrishnan
[gmx-users] conversion of gromacs files to amber files Oliver Grant
[gmx-users] conversion of gromacs files to amber files leila karami
[gmx-users] conversion of gromacs files to amber files Shozeb Haider
[gmx-users] conversion of gromacs files to amber files Oliver Grant
[gmx-users] Reg: Surface tension of water André Farias de Moura
[gmx-users] Reg: Surface tension of water vinothkumar mohanakrishnan
[gmx-users] conversion of gromacs files to amber files leila karami
[gmx-users] LJ Plot ms
[gmx-users] conversion of gromacs files to amber files Francesco Oteri
[gmx-users] Reg: Surface tension of water André Farias de Moura
[gmx-users] Re:6. QMMM, Segmentation fault (Olga Ivchenko) Gerrit Groenhof
[gmx-users] reg compilation error in mopac gromacs vidhya sankar
[gmx-users] conversion of gromacs files to amber files Oliver Grant
[gmx-users] How to construct user specified bond potential Jia Haitao
[gmx-users] How to construct user specified bond potential Justin A. Lemkul
[gmx-users] profile Gavin Melaugh
[gmx-users] Replacing charges of a residue, pdb2gmx -rtpo alternative? J. Nathan Scott
[gmx-users] Entropy by total atoms nahren manuel
[gmx-users] neutral plasma Igor Marques
[gmx-users] what is the "nicelevel" ? GZ Zhang
[gmx-users] what is the "nicelevel" ? Justin A. Lemkul
[gmx-users] what is the "nicelevel" ? Linus Östberg
[gmx-users] Replacing charges of a residue, pdb2gmx -rtpo alternative? Mark Abraham
[gmx-users] Calculate ion disasociation constant Mark Abraham
[gmx-users] NVE simulation and pressure scaling in one dimension and constant size simulation in another. zhongjin
[gmx-users] NVE simulation and pressure scaling in one dimension and constant size simulation in another. Justin A. Lemkul
[gmx-users] NVE simulation and pressure scaling in one dimension and constant size simulation in another. Mark Abraham
[gmx-users] pdb2gmx and atomtype.atp Justin A. Lemkul
[gmx-users] neutral plasma Mark Abraham
[gmx-users] How to construct user specified bond potential Jia Haitao
[gmx-users] Re:6. QMMM, Segmentation fault (Olga Ivchenko) Olga Ivchenko
[gmx-users] group temperatures and kinetic energies Dmitri Dubov
[gmx-users] group temperatures and kinetic energies Dmitri Dubov
[gmx-users] Hard Spheres Sascha Hempel
[gmx-users] trouble parallelizing a simulation over a cluster Hassan Shallal
[gmx-users] -symm option Morteza Khabiri
[gmx-users] Re: trouble parallelizing a simulation over a cluster Carsten Kutzner
[gmx-users] How to construct user specified bond potential Justin A. Lemkul
[gmx-users] How to construct user specified bond potential Jia Haitao
[gmx-users] How to construct user specified bond potential Justin A. Lemkul
[gmx-users] g_energy: Energy names magic number mismatch Mikhail Stukan
[gmx-users] g_energy: Energy names magic number mismatch Berk Hess
[gmx-users] g_energy: Energy names magic number mismatch Justin A. Lemkul
[gmx-users] Umberella sampling mohsen ramezanpour
[gmx-users] Umberella sampling Justin A. Lemkul
[gmx-users] Can't build gromacs-4.5.3 with cmake Keith Callenberg
[gmx-users] Can't build gromacs-4.5.3 with cmake Roland Schulz
[gmx-users] COM mohsen ramezanpour
[gmx-users] COM Justin A. Lemkul
[gmx-users] g_principal Carla Jamous
[gmx-users] Can't build gromacs-4.5.3 with cmake Keith Callenberg
[gmx-users] Can't build gromacs-4.5.3 with cmake Justin A. Lemkul
[gmx-users] Can't build gromacs-4.5.3 with cmake Keith Callenberg
[gmx-users] Replacing charges of a residue, pdb2gmx -rtpo alternative? J. Nathan Scott
[gmx-users] Re: correlation function David van der Spoel
[gmx-users] Regarding parameters of octane box in ffamber99sb - ildn YUVRAJ UBOVEJA
[gmx-users] Regarding parameters of octane box in ffamber99sb - ildn Justin A. Lemkul
[gmx-users] anaeig pawan raghav
[gmx-users] Hard Spheres Amit Choubey
[gmx-users] -symm option Amit Choubey
[gmx-users] Re: Re:6. QMMM, Segmentation fault (Olga Ivchenko) (Olga Ivchenko) Gerrit Groenhof
[gmx-users] Hard Spheres Sascha Hempel
[gmx-users] Hard Spheres Berk Hess
[gmx-users] water-air interface surface tension gromacs
[gmx-users] water-air interface surface tension David van der Spoel
[gmx-users] Hard Spheres Sascha Hempel
[gmx-users] Can the g_order calculate order parameters for two polymer backbone atoms? 英雄不再寂寞
[gmx-users] water-air interface surface tension vinothkumar mohanakrishnan
[gmx-users] Pull simulation odditites when viewed in VMD Natalie Stephenson
[gmx-users] Pull simulation odditites when viewed in VMD Justin A. Lemkul
[gmx-users] Hard Spheres devicerandom
[gmx-users] crashed run shiva birgani
[gmx-users] crashed run Justin A. Lemkul
[gmx-users] Pull simulation odditites when viewed in VMD Natalie Stephenson
[gmx-users] g_wham Nilesh Dhumal
[gmx-users] g_wham Justin A. Lemkul
[gmx-users] -sel option for g_hbond Olga Ivchenko
[gmx-users] How to force gromacs to fix all bad bonds and angles in a homology model? Arthur Roberts
[gmx-users] Re: gmx-users Digest, Vol 80, Issue 64 shiva birgani
[gmx-users] -sel option for g_hbond Justin A. Lemkul
[gmx-users] How to force gromacs to fix all bad bonds and angles in a homology model? Justin A. Lemkul
[gmx-users] How to obtain the semi-axis lengths from inertia tensor for an aggregate sa
[gmx-users] g_anaeig pawan raghav
[gmx-users] g_anaeig Justin A. Lemkul
[gmx-users] CMAP error Jon Mujika
[gmx-users] CMAP error Justin A. Lemkul
[gmx-users] CMAP error Amit Choubey
[gmx-users] CMAP error Thomas Piggot
[gmx-users] gb_saltconc in implicit water simulations Bob Johnson
[gmx-users] What might be the process if we wanted to sim a peptide + a peptide? swati shah
[gmx-users] What might be the process if we wanted to sim a peptide + a peptide? Justin A. Lemkul
[gmx-users] Seeking advice on how to build Gromacs on Teragrid resources J. Nathan Scott
[gmx-users] Seeking advice on how to build Gromacs on Teragrid resources Mark Abraham
[gmx-users] How to force gromacs to fix all bad bonds and angles in a homology model? Thomas Evangelidis
[gmx-users] Which FF could be used for protein-RNA MD simulation in GROMACS? Liu Shiyong
[gmx-users] Which FF could be used for protein-RNA MD simulation in GROMACS? Justin A. Lemkul
[gmx-users] Re: Which FF could be used for protein-RNA MD simulation in GROMACS? Vitaly Chaban
[gmx-users] Re: Which FF could be used for protein-RNA MD simulation in GROMACS? Justin A. Lemkul
[gmx-users] Which FF could be used for protein-RNA MD simulation in GROMACS? Liu Shiyong
[gmx-users] g_anaeig pawan raghav
[gmx-users] Seeking advice on how to build Gromacs on Teragrid resources Roland Schulz
[gmx-users] Trjcat append error Rosanne Zeiler
[gmx-users] Polyglycine simulation YUVRAJ UBOVEJA
[gmx-users] Polyglycine simulation Erik Marklund
[gmx-users] g_anaeig Tsjerk Wassenaar
[gmx-users] CMAP error Jon Mujika
[gmx-users] g_protonate: Can't find ffgmx2 library files Jon Kapla
[gmx-users] g_protonate: Can't find ffgmx2 library files Sarath Chandra
[gmx-users] g_protonate: Can't find ffgmx2 library files Jon Kapla
[gmx-users] g_protonate: Can't find ffgmx2 library files Jon Kapla
[gmx-users] g_protonate: Can't find ffgmx2 library files Justin A. Lemkul
[gmx-users] Invalid atom number 101717 in indexfile Natalie Stephenson
[gmx-users] CMAP error Justin A. Lemkul
[gmx-users] Re: CMAP error Pär Bjelkmar
[gmx-users] Invalid atom number 101717 in indexfile Justin A. Lemkul
[gmx-users] Re:Re: Which FF could be used for protein-RNA MD simulation in GROMACS? lloyd riggs
[gmx-users] Invalid atom number 101717 in indexfile Natalie Stephenson
[gmx-users] Molecule redefined Tanos Celmar Costa Franca
[gmx-users] Molecule redefined Justin A. Lemkul
[gmx-users] Invalid atom number 101717 in indexfile Justin A. Lemkul
[gmx-users] extending simulations made with version 3.3.3 Anna Marabotti
[gmx-users] What might be the process if we wanted to sim a peptide + a peptide? swati shah
[gmx-users] What might be the process if we wanted to sim a peptide + a peptide? Justin A. Lemkul
[gmx-users] Seeking advice on how to build Gromacs on Teragrid resources J. Nathan Scott
[gmx-users] Re: trouble parallelizing a simulation over a cluster Hassan Shallal
[gmx-users] generating new velocities and exploring more of the phase space Hassan Shallal
[gmx-users] generating new velocities and exploring more of the phase space Justin A. Lemkul
[gmx-users] Reg; Surface tension of liquid-liquid interface vinothkumar mohanakrishnan
[gmx-users] extending simulations made with version 3.3.3 Mark Abraham
[gmx-users] Normal modes for certain group Ольга Кононова
[gmx-users] Which FF could be used for protein-RNA MD simulation in GROMACS? Liu Shiyong
[gmx-users] Which FF could be used for protein-RNA MD simulation in GROMACS? Liu Shiyong
[gmx-users] box length in z dimension keep increasing when using two walls in NPT ensemble Jianguo Li
[gmx-users] Which FF could be used for protein-RNA MD simulation in GROMACS? Liu Shiyong
[gmx-users] Which FF could be used for protein-RNA MD simulation in GROMACS? Justin A. Lemkul
[gmx-users] Re:Re: Which FF could be used for protein-RNA MD simulation in GROMACS? Thomas Piggot
[gmx-users] Extreme pawan raghav
[gmx-users] Extreme Justin A. Lemkul
[gmx-users] Forces in source code Петр Попов
[gmx-users] Forces in source code David van der Spoel
[gmx-users] Forces in source code Петр Попов
[gmx-users] Forces in source code Mark Abraham
[gmx-users] -ve value of z in g_wham Nilesh Dhumal
[gmx-users] -ve value of z in g_wham Justin A. Lemkul
[gmx-users] Binary lennard jones leila separdar
[gmx-users] Binary lennard jones Mark Abraham
[gmx-users] Binary lennard jones leila separdar
[gmx-users] Setting up e-mail notifications boaz kan-tor
[gmx-users] Setting up e-mail notifications Erik Marklund
[gmx-users] Binary lennard jones Mark Abraham
[gmx-users] Invalid atom number 101717 in indexfile Natalie Stephenson
[gmx-users] g_energy: Energy names magic number mismatch Mikhail Stukan
[gmx-users] Extreme pawan raghav
[gmx-users] g_energy: Energy names magic number mismatch Justin A. Lemkul
[gmx-users] Extreme Tsjerk Wassenaar
[gmx-users] RMSF or RMSD per residues shiva birgani
[gmx-users] RMSF or RMSD per residues Justin A. Lemkul
[gmx-users] Forces in source code Петр Попов
[gmx-users] Forces in source code Berk Hess
[gmx-users] Re: g_energy: Energy names magic number mismatch Mikhail Stukan
[gmx-users] perl script for g_hbond Olga Ivchenko
[gmx-users] HBOND probability Poojari, Chetan
[gmx-users] [Fwd: g_sas for each residu] Stephane Abel
[gmx-users] Re: g_energy: Energy names magic number mismatch Justin A. Lemkul
[gmx-users] perl script for g_hbond Justin A. Lemkul
[gmx-users] problem building Gromacs 4.5.3 using the Intel compiler Miah Wadud Dr (ITCS)
[gmx-users] HBOND probability Justin A. Lemkul
[gmx-users] [Fwd: g_sas for each residu] Justin A. Lemkul
[gmx-users] [Fwd: g_sas for each residu] Mark Abraham
[gmx-users] problem building Gromacs 4.5.3 using the Intel compiler Mark Abraham
[gmx-users] problem building Gromacs 4.5.3 using the Intel compiler Carsten Kutzner
[gmx-users] problem building Gromacs 4.5.3 using the Intel compiler Miah Wadud Dr (ITCS)
[gmx-users] Question about COM-Pulling Christian Mücksch
[gmx-users] Not have PDB file of peptide swati shah
[gmx-users] Not have PDB file of peptide Justin A. Lemkul
[gmx-users] ERROR: Source code file: statutil.c, line: 727 udaya kiran
[gmx-users] ERROR: Source code file: statutil.c, line: 727 Justin A. Lemkul
[gmx-users] tpbconv extension ram bio
[gmx-users] Re: tpbconv extension ram bio
[gmx-users] Re: tpbconv extension Justin A. Lemkul
[gmx-users] Re: tpbconv extension ram bio
[gmx-users] Re: tpbconv extension Justin A. Lemkul
[gmx-users] Question about COM-Pulling chris.neale at utoronto.ca
[gmx-users] Re: tpbconv extension Berk Hess
[gmx-users] Re: tpbconv extension Berk Hess
[gmx-users] Re: tpbconv extension ram bio
[gmx-users] Question about COM-Pulling Christian Mücksch
[gmx-users] Re: tpbconv extension Berk Hess
[gmx-users] HBOND probability Poojari, Chetan
[gmx-users] Re: tpbconv extension ram bio
[gmx-users] Question about COM-Pulling chris.neale at utoronto.ca
[gmx-users] Re: tpbconv extension Berk Hess
[gmx-users] Re: gmx-users Digest, Vol 80, Issue 88 Thomas Schlesier
[gmx-users] Question about COM-Pulling Christian Mücksch
[gmx-users] HBOND probability Justin A. Lemkul
[gmx-users] [Fwd: g_sas for each residu] Austin B. Yongye
[gmx-users] HBOND probability Poojari, Chetan
[gmx-users] HBOND probability Justin A. Lemkul
[gmx-users] Re: gmx-users Digest, Vol 80, Issue 90 Chris Neale
[gmx-users] Question about COM-Pulling Christian Mücksch
[gmx-users] mpi run in Gromacs 4.5.3 Te, Jerez A., Ph.D.
[gmx-users] Question about COM-Pulling Chris Neale
[gmx-users] pathologically expanding box Greg Bowman
[gmx-users] Question about COM-Pulling Christian Mücksch
[gmx-users] HBOND probability Poojari, Chetan
[gmx-users] HBOND probability Justin A. Lemkul
[gmx-users] Re: pathologically expanding box Vitaly Chaban
[gmx-users] pathologically expanding box Justin A. Lemkul
[gmx-users] generating new velocities and exploring more of thephase space Hassan Shallal
[gmx-users] generating new velocities and exploring more of thephase space Justin A. Lemkul
[gmx-users] mpi run in Gromacs 4.5.3 Mark Abraham
[gmx-users] mpi run in Gromacs 4.5.3 Te, Jerez A., Ph.D.
[gmx-users] mpi run in Gromacs 4.5.3 Justin A. Lemkul
[gmx-users] mpi run in Gromacs 4.5.3 Mark Abraham
[gmx-users] mpi run in Gromacs 4.5.3 Te, Jerez A., Ph.D.
[gmx-users] md.log Ramachandran G
[gmx-users] md.log Justin A. Lemkul
[gmx-users] md.log Itamar Kass
[gmx-users] Coarse-grained simulation with MARTINI samio
[gmx-users] md.log Ramachandran G
[gmx-users] free energy calculation problem Jin Wen
[gmx-users] Terminal_ARG_residue causing problem in pdb2gmx shahid nayeem
[gmx-users] ERROR: Source code file: statutil.c, line: 727 sharada
[gmx-users] what do you do? mohsen ramezanpour
[gmx-users] Umberella sampling mohsen ramezanpour
[gmx-users] g-WHAM mohsen ramezanpour
[gmx-users] g-WHAM Carsten Kutzner
[gmx-users] HBOND probability Poojari, Chetan
[gmx-users] gmx-4.5.3 CMake build fails Reinhold Bader
[gmx-users] ERROR: Source code file: statutil.c, line: 727 udaya kiran
[gmx-users] Coarse-grained simulation with MARTINI XAvier Periole
[gmx-users] ERROR: Source code file: statutil.c, line: 727 Sarath Chandra
[gmx-users] ERROR: Source code file: statutil.c, line: 727 udaya kiran
[gmx-users] ERROR: Source code file: statutil.c, line: 727 Sarath Chandra
[gmx-users] ERROR: Source code file: statutil.c, line: 727 T.M.D. Graen
[gmx-users] How to define Center of Mass velocity of a specific group Tomy van Batis
[gmx-users] Terminal_ARG_residue causing problem in pdb2gmx Mark Abraham
[gmx-users] How to define Center of Mass velocity of a specific group Justin A. Lemkul
[gmx-users] HBOND probability Justin A. Lemkul
[gmx-users] Umberella sampling chris.neale at utoronto.ca
[gmx-users] Re: gb_saltconc in implicit water simulations Bob Johnson
[gmx-users] Re: gb_saltconc in implicit water simulations devicerandom
[gmx-users] Re: gb_saltconc in implicit water simulations Justin A. Lemkul
[gmx-users] Re: gb_saltconc in implicit water simulations devicerandom
[gmx-users] Re: gb_saltconc in implicit water simulations Per Larsson
[gmx-users] gmx-4.5.3 CMake build fails Mark Abraham
[gmx-users] md.log Ramachandran G
[gmx-users] md.log Mark Abraham
[gmx-users] "freezegrps" concept YUVRAJ UBOVEJA
[gmx-users] "freezegrps" concept Justin A. Lemkul
[gmx-users] "freezegrps" concept Sarath Chandra Dantu
[gmx-users] HPC mpi how to run gromacs
[gmx-users] HPC mpi how to run Justin A. Lemkul
[gmx-users] HPC mpi how to run Shi Wenxiong (Dr)
[gmx-users] Appropriate (desktop) hardware for Gromacs Tom Dupree
[gmx-users] Appropriate (desktop) hardware for Gromacs Mark Abraham
[gmx-users] ERROR: Source code file: statutil.c, line: 727 sharada
[gmx-users] NaN error using mdrun-gpu Bongkeun Kim
Antw: [gmx-users] NaN error using mdrun-gpu Emanuel Peter
Antw: [gmx-users] NaN error using mdrun-gpu Bongkeun Kim
[gmx-users] pathologically expanding box Berk Hess
Antw: Re: Antw: [gmx-users] NaN error using mdrun-gpu Emanuel Peter
Antw: [gmx-users] NaN error using mdrun-gpu Justin A. Lemkul
[gmx-users] Question about Extention simulation in REMD Qin Qiao
[gmx-users] Question about Extention simulation in REMD Justin A. Lemkul
[gmx-users] g_rotacf NH vector relaxation Olga Ivchenko
Antw: [gmx-users] NaN error using mdrun-gpu Szilárd Páll
[gmx-users] pullx.xvg / pullf.xvg Poojari, Chetan
[gmx-users] RE: Log files Nimesh Jain
[gmx-users] How to define Center of Mass velocity of a specific group Tomy van Batis
[gmx-users] RE: Log files Justin A. Lemkul
[gmx-users] How to define Center of Mass velocity of a specific group Justin A. Lemkul
[gmx-users] Re: Com Pulling lloyd riggs
[gmx-users] RE: Log files Javier Cerezo
[gmx-users] pullx.xvg / pullf.xvg chris.neale at utoronto.ca
[gmx-users] Com Pulling chris.neale at utoronto.ca
Antw: [gmx-users] NaN error using mdrun-gpu Bongkeun Kim
[gmx-users] Re: RE:Com Pulling lloyd riggs
[gmx-users] Com Pulling chris.neale at utoronto.ca
[gmx-users] NMA Yao Yao
[gmx-users] NMA Justin A. Lemkul
[gmx-users] using recolor.sh to color the xpm matrix files produced by r_rms and g_mdmat Hassan Shallal
[gmx-users] using recolor.sh to color the xpm matrix files produced by r_rms and g_mdmat Tsjerk Wassenaar
[gmx-users] different output generated by continue and discontinue simulation Hsin-Lin Chiang
[gmx-users] different output generated by continue and discontinue simulation Hsin-Lin Chiang
[gmx-users] water genbox 3x3x0.8 EM not successful T not high gromacs
[gmx-users] different output generated by continue and discontinue simulation Hsin-Lin Chiang
[gmx-users] water genbox 3x3x0.8 EM not successful T not high Javier Cerezo
[gmx-users] different output generated by continue and discontinue simulation Mark Abraham
[gmx-users] water genbox 3x3x0.8 EM not successful T not high Mark Abraham
[gmx-users] pullx.xvg / pullf.xvg Poojari, Chetan
[gmx-users] pullx.xvg / pullf.xvg Carsten Kutzner
[gmx-users] pullx.xvg / pullf.xvg Poojari, Chetan
[gmx-users] different output generated by continue and discontinue > simulation Hsin-Lin Chiang
[gmx-users] different output generated by continue and discontinue > simulation Justin A. Lemkul
[gmx-users] Brownian Dynamics Simulations generating huge log files Nimesh Jain
[gmx-users] Brownian Dynamics Simulations generating huge log files Justin A. Lemkul
[gmx-users] Simulated Annealing parameters Ehud Schreiber
[gmx-users] Re: water genbox 3x3x0.8 EM not successful T not high Vitaly Chaban
[gmx-users] g_bundle question Rebeca García Fandiño
[gmx-users] g_bundle question Justin A. Lemkul
[gmx-users] tpr-files.dat and pullf-files.dat Poojari, Chetan
[gmx-users] Brownian Dynamics Simulations generating huge log files Nimesh Jain
[gmx-users] tpr-files.dat and pullf-files.dat Justin A. Lemkul
[gmx-users] Brownian Dynamics Simulations generating huge log files Justin A. Lemkul
[gmx-users] Brownian Dynamics Simulations generating huge log files Justin A. Lemkul
[gmx-users] tpr-files.dat and pullf-files.dat Poojari, Chetan
[gmx-users] g_bundle question Rebeca García Fandiño
[gmx-users] g_bundle question Justin A. Lemkul
[gmx-users] tpr-files.dat and pullf-files.dat Justin A. Lemkul
[gmx-users] g_bundle question Rebeca García Fandiño
[gmx-users] Simulated Annealing parameters Mark Abraham
[gmx-users] water genbox 3x3x0.8 EM not successful T too high gromacs
[gmx-users] strange xpm output of g_rmsdist! Hassan Shallal
[gmx-users] RE: pathologically expanding box Greg Bowman
[gmx-users] water genbox 3x3x0.8 EM not successful T too high Dallas Warren
[gmx-users] Re: water genbox 3x3x0.8 EM not successful T not high Vitaly Chaban
[gmx-users] Re:Re: water genbox 3x3x0.8 EM not successful T not high gromacs
[gmx-users] water genbox 3x3x0.8 EM not successful T not high gromacs
[gmx-users] Re: Re: water genbox 3x3x0.8 EM not successful T not high Vitaly Chaban
[gmx-users] Re:Re: Re: water genbox 3x3x0.8 EM not successful T not high gromacs
[gmx-users] Re: Re: Re: water genbox 3x3x0.8 EM not successful T not high Vitaly Chaban
[gmx-users] Re: Re: Re: water genbox 3x3x0.8 EM not successful T not high Vitaly Chaban
[gmx-users] Re:Re: Re: water genbox 3x3x0.8 EM not successful T not high Mark Abraham
[gmx-users] Question about Extention simulation in REMD Qin Qiao
[gmx-users] Re:Re: Re: water genbox 3x3x0.8 EM not successful T not high Mark Abraham
[gmx-users] Question about Extention simulation in REMD Mark Abraham
[gmx-users] Question about Extention simulation in REMD Qin Qiao
[gmx-users] multiple dihedrals Jarmila Husby
[gmx-users] multiple dihedrals Mark Abraham
[gmx-users] Segmentation fault in g_hbond leila karami
[gmx-users] Segmentation fault in g_hbond leila karami
[gmx-users] Segmentation fault in g_hbond Erik Marklund
[gmx-users] Segmentation fault in g_hbond leila karami
[gmx-users] Segmentation fault in g_hbond Erik Marklund
[gmx-users] Segmentation fault in g_hbond Erik Marklund
[gmx-users] Segmentation fault in g_hbond leila karami
[gmx-users] Segmentation fault in g_hbond Erik Marklund
[gmx-users] Segmentation fault in g_hbond Erik Marklund
[gmx-users] Segmentation fault in g_hbond leila karami
[gmx-users] Segmentation fault in g_hbond Erik Marklund
[gmx-users] Segmentation fault in g_hbond Erik Marklund
[gmx-users] Segmentation fault in g_hbond Erik Marklund
[gmx-users] Segmentation fault in g_hbond leila karami
[gmx-users] Segmentation fault in g_hbond Erik Marklund
[gmx-users] Segmentation fault in g_hbond Erik Marklund
[gmx-users] Segmentation fault in g_hbond Justin A. Lemkul
[gmx-users] Is there an easy way to increase the energy of bonds, angles, etc? Arthur Roberts
[gmx-users] .psf and .dcd files atila petrosian
[gmx-users] .psf and .dcd files Ran Friedman
[gmx-users] .psf and .dcd files atila petrosian
[gmx-users] .psf and .dcd files Ran Friedman
[gmx-users] RE: multiple dihedrals Jarmila Husby
[gmx-users] Is there an easy way to increase the energy of bonds, angles, etc? Justin A. Lemkul
[gmx-users] RE: multiple dihedrals Mark Abraham
[gmx-users] umberella sampling mohsen ramezanpour
[gmx-users] umberella sampling Justin A. Lemkul
[gmx-users] water models add polarization, water film gromacs
[gmx-users] water models add polarization, water film Justin A. Lemkul
[gmx-users] Re: water models add polarization, water film Vitaly Chaban
[gmx-users] (no subject) Katerina Hynstova
[gmx-users] reagarding polarisable force field in gromacs sreelakshmi ramesh
[gmx-users] reagarding polarisable force field in gromacs Justin A. Lemkul
[gmx-users] reagarding polarisable force field in gromacs sreelakshmi ramesh
[gmx-users] reagarding polarisable force field in gromacs Dallas Warren
[gmx-users] reagarding polarisable force field in gromacs Justin A. Lemkul
[gmx-users] reagarding polarisable force field in gromacs sreelakshmi ramesh
[gmx-users] reagarding polarisable force field in gromacs Justin A. Lemkul
[gmx-users] Reg: fatal error pdb2gmx vinothkumar mohanakrishnan
[gmx-users] Reg: fatal error pdb2gmx Justin A. Lemkul
[gmx-users] Reg: fatal error pdb2gmx vinothkumar mohanakrishnan
[gmx-users] Reg: fatal error pdb2gmx Justin A. Lemkul
[gmx-users] Reg: fatal error pdb2gmx vinothkumar mohanakrishnan
[gmx-users] reagarding polarisable force field in gromacs Mark Abraham
[gmx-users] Reg: fatal error pdb2gmx Mark Abraham
[gmx-users] search for help 松啸天
[gmx-users] how to add a electric field to the water box when do a simulation 松啸天
[gmx-users] Reg: Dihedral conversion from fourier to RB form vinothkumar mohanakrishnan
[gmx-users] how to add a electric field to the water box when do a simulation Carsten Kutzner
[gmx-users] how to add a electric field to the water box when do a simulation Daniel P. Luis J.
[gmx-users] cmake --> relocation R_X86_64_32S against `a local symbol' can not be used when making a shared object; recompile with -fPIC Chris Neale
[gmx-users] cmake --> relocation R_X86_64_32S against `a local symbol' can not be used when making a shared object; recompile with -fPIC Roland Schulz
[gmx-users] how to add a electric field to the water box when do a simulation Mark Abraham
[gmx-users] cmake --> relocation R_X86_64_32S against `a local symbol' can not be used when making a shared object; chris.neale at utoronto.ca
[gmx-users] cmake --> relocation R_X86_64_32S against `a local symbol' can not be used when making a shared object; Roland Schulz
[gmx-users] compilation instructions, the gromacs wiki, documentation, and test suites chris.neale at utoronto.ca
[gmx-users] Question regarding g_rdf rainy908 at yahoo.com
[gmx-users] Question regarding g_rdf Justin A. Lemkul
[gmx-users] compilation instructions, the gromacs wiki, documentation, and test suites Roland Schulz
[gmx-users] reagrding huggins meyer potential sreelakshmi ramesh
[gmx-users] free energy of methan disappearing:tutorial mohsen ramezanpour
[gmx-users] buckingham potentials sreelakshmi ramesh
[gmx-users] reagrding huggins meyer potential Justin A. Lemkul
[gmx-users] buckingham potentials Justin A. Lemkul
[gmx-users] Nose-hoover T-coupling nsttcouple Qin Qiao
[gmx-users] g-dist mohsen ramezanpour
[gmx-users] g-dist Justin A. Lemkul
[gmx-users] g-dist mohsen ramezanpour
[gmx-users] g-dist Justin A. Lemkul
[gmx-users] g-dist mohsen ramezanpour
[gmx-users] g-dist Justin A. Lemkul
[gmx-users] fac value for distance or h-bonding restraints udaya kiran
[gmx-users] fac value for distance or h-bonding restraints Justin A. Lemkul
[gmx-users] Umbrella sampling Nilesh Dhumal
[gmx-users] Umbrella sampling Justin A. Lemkul
[gmx-users] Re:Crash error lloyd riggs
[gmx-users] Re:Crash error Justin A. Lemkul
[gmx-users] Re: gb_saltconc in implicit water simulations Rogan Carr
[gmx-users] buckingham potentials sreelakshmi ramesh
[gmx-users] buckingham potentials Justin A. Lemkul
[gmx-users] buckingham potentials sreelakshmi ramesh
[gmx-users] buckingham potentials Justin A. Lemkul
[gmx-users] compilation instructions, the gromacs wiki, documentation, and test suites chris.neale at utoronto.ca
[gmx-users] compilation instructions, the gromacs wiki, documentation, and test suites Justin A. Lemkul
[gmx-users] buckingham potentials sreelakshmi ramesh
[gmx-users] buckingham potentials Justin A. Lemkul
[gmx-users] buckingham potentials Justin A. Lemkul
[gmx-users] buckingham potentials sreelakshmi ramesh
[gmx-users] buckingham potentials Justin A. Lemkul
[gmx-users] buckingham potentials sreelakshmi ramesh
[gmx-users] buckingham potentials Justin A. Lemkul
[gmx-users] buckingham potentials sreelakshmi ramesh
[gmx-users] buckingham potentials Justin A. Lemkul
[gmx-users] Nose-hoover T-coupling in REMD Qin Qiao
[gmx-users] Re:RE:Crash error lloyd riggs
[gmx-users] g-dist mohsen ramezanpour
[gmx-users] adding Na and cl ions to pdb structure mohsen ramezanpour
[gmx-users] buckingham potentials sreelakshmi ramesh
[gmx-users] buckingham potentials delara aghaie
[gmx-users] simulation of membrane protein shikha agarwal
[gmx-users] simulation of membrane protein shikha agarwal
[gmx-users] simulation of membrane protein shikha agarwal
[gmx-users] simulation of membrane protein Sarath Chandra Dantu
[gmx-users] Re: gb_saltconc in implicit water simulations Per Larsson
[gmx-users] stopping mdrun without error massage Mahnam
[gmx-users] stopping mdrun without error massage Carsten Kutzner
[gmx-users] center the protein to the origin Asmaa Elsheshiny
[gmx-users] simulation of membrane protein Justin A. Lemkul
[gmx-users] g-dist Justin A. Lemkul
[gmx-users] adding Na and cl ions to pdb structure Justin A. Lemkul
[gmx-users] location of aminoacids.dat Justin A. Lemkul
[gmx-users] center the protein to the origin Justin A. Lemkul
[gmx-users] compilation instructions, the gromacs wiki, documentation, and test suites Rossen Apostolov
[gmx-users] atom type errer mohsen ramezanpour
[gmx-users] compilation instructions, the gromacs wiki, documentation, and test suites chris.neale at utoronto.ca
[gmx-users] atom type errer Justin A. Lemkul
[gmx-users] "Atomtype OW not found" shikha agarwal
[gmx-users] "Atomtype OW not found" Justin A. Lemkul
[gmx-users] "Atomtype OW not found" Justin A. Lemkul
[gmx-users] deciphering the output of g_helixorient ? maria goranovic
[gmx-users] Silly question? Sergio Manzetti
[gmx-users] Silly question? Justin A. Lemkul
[gmx-users] Silly question? Sergio Manzetti
[gmx-users] Silly question? chris.neale at utoronto.ca
[gmx-users] interfacial water molecules chris.neale at utoronto.ca
[gmx-users] PME or Reaction field suitable for Gromos forcefield ? Sanku M
[gmx-users] PME or Reaction field suitable for Gromos forcefield ? David van der Spoel
[gmx-users] PME or Reaction field suitable for Gromos forcefield ? Sanku M
[gmx-users] How to count the number of waters in the first hydration shell of a macromolecule chris.neale at utoronto.ca
[gmx-users] Silly question? Justin A. Lemkul
[gmx-users] Unknown bond_atomtype MNH3 shikha agarwal
[gmx-users] PME or Reaction field suitable for Gromos forcefield ? David van der Spoel
[gmx-users] amber convert gromacs input files gromacs564
[gmx-users] HPC mpi how to run batch system gromacs
[gmx-users] Illegal division by zero at inflategro shikha agarwal
[gmx-users] Installation GROMACS UBUNTU Sergio Manzetti
[gmx-users] mdrun mpi segmentation fault in high load situation Wojtyczka, André
[gmx-users] Illegal division by zero at inflategro NG HUI WEN
[gmx-users] HPC mpi how to run batch system Mark Abraham
[gmx-users] mdrun mpi segmentation fault in high load situation Mark Abraham
[gmx-users] amber convert gromacs input files Mark Abraham
[gmx-users] Installation GROMACS UBUNTU Rodrigo Faccioli
[gmx-users] 25th Molecular Modelling Workshop 2011 Announcement Tatyana Shubina
[gmx-users] Unknown bond_atomtype MNH3 Justin A. Lemkul
[gmx-users] Re: "moleculetype DRG is redefined" Justin A. Lemkul
AW: [gmx-users] mdrun mpi segmentation fault in high load situation Wojtyczka, André
[gmx-users] Fatal error (g_polystat) Chandan Choudhury
[gmx-users] amber convert gromacs input files Alan Wilter Sousa da Silva
[gmx-users] Optimization of the box size during an energy minimization? MyLinkka
[gmx-users] Grompp error message Sergio Manzetti
[gmx-users] Grompp error message Mark Abraham
[gmx-users] amber convert gromacs input files Oliver Grant
AW: [gmx-users] mdrun mpi segmentation fault in high load situation Mark Abraham
[gmx-users] Optimization of the box size during an energy minimization? Mark Abraham
[gmx-users] Fatal error (g_polystat) Mark Abraham
AW: [gmx-users] mdrun mpi segmentation fault in high load situation Mark Abraham
[gmx-users] Installation GROMACS UBUNTU Mark Abraham
[gmx-users] box size & continuing the previous energy minimization mustafa bilsel
[gmx-users] box size & continuing the previous energy minimization Amit Choubey
[gmx-users] RE: "moleculetype DRG is redefined" Vitaly Chaban
[gmx-users] dssp problem mustafa bilsel
[gmx-users] box size & continuing the previous energy minimization Terry
[gmx-users] dssp problem Terry
[gmx-users] dssp mustafa bilsel
[gmx-users] Optimization of the box size during an energy minimization? Terry
[gmx-users] Fatal error (g_polystat) Chandan Choudhury
[gmx-users] Installation GROMACS UBUNTU Sergio Manzetti
[gmx-users] reading tpx file version 73 with version 58 program shikha agarwal
[gmx-users] Installation GROMACS UBUNTU Terry
[gmx-users] Updating Ubuntu Sergio Manzetti
[gmx-users] reading tpx file version 73 with version 58 program maria goranovic
[gmx-users] reading tpx file version 73 with version 58 program Mark Abraham
[gmx-users] Installation GROMACS UBUNTU Mark Abraham
[gmx-users] Updating Ubuntu Mark Abraham
[gmx-users] Nose-hoover T-coupling in REMD Mark Abraham
[gmx-users] Reg: Simulating large number of molecules vinothkumar mohanakrishnan
[gmx-users] Reg: Simulating large number of molecules David van der Spoel
[gmx-users] Nose-hoover T-coupling in REMD David van der Spoel
[gmx-users] mdrun mpi segmentation fault in high load situation Wojtyczka, André
[gmx-users] nve simulation sreelakshmi ramesh
[gmx-users] Installation GROMACS UBUNTU Sergio Manzetti
[gmx-users] Nose-hoover T-coupling in REMD ms
[gmx-users] Nose-hoover T-coupling in REMD David van der Spoel
[gmx-users] Reg: Simulating large number of molecules Mark Abraham
[gmx-users] mdrun mpi segmentation fault in high load situation Mark Abraham
[gmx-users] amber convert gromacs input files Alan Wilter Sousa da Silva
[gmx-users] Installation GROMACS UBUNTU Justin A. Lemkul
[gmx-users] Installation GROMACS UBUNTU Sergio Manzetti
[gmx-users] Installation GROMACS UBUNTU Justin A. Lemkul
[gmx-users] Installation GROMACS UBUNTU Sergio Manzetti
[gmx-users] Installation GROMACS UBUNTU Justin A. Lemkul
[gmx-users] Installation GROMACS UBUNTU Sergio Manzetti
[gmx-users] Installation GROMACS UBUNTU Sergio Manzetti
[gmx-users] Installation GROMACS UBUNTU Sergio Manzetti
[gmx-users] Installation GROMACS UBUNTU Justin A. Lemkul
[gmx-users] Installation GROMACS UBUNTU Sergio Manzetti
[gmx-users] simulation at constant temprature sreelakshmi ramesh
[gmx-users] simulation at constant temprature Jussi Lehtola
[gmx-users] number of coordinates in coordinate file does not match topology shikha agarwal
[gmx-users] number of coordinates in coordinate file does not match topology Justin A. Lemkul
[gmx-users] velocity rescaling sreelakshmi ramesh
[gmx-users] velocity rescaling Justin A. Lemkul
[gmx-users] Nose-hoover T-coupling in REMD ms
[gmx-users] Nose-hoover T-coupling in REMD David van der Spoel
[gmx-users] dssp Justin A. Lemkul
[gmx-users] minimization mustafa bilsel
[gmx-users] minimization mustafa bilsel
[gmx-users] minimization Justin A. Lemkul
[gmx-users] minimization Justin A. Lemkul
[gmx-users] Nose-hoover T-coupling in REMD Qin Qiao
[gmx-users] generate .top file shikha agarwal
[gmx-users] pulling mohsen ramezanpour
[gmx-users] Re:gmx-users Digest, Vol 80, Issue 164 gromacs564
[gmx-users] Nose-hoover T-coupling in REMD ms
[gmx-users] dssp problem mustafa bilsel
[gmx-users] How can I ...? mohsen ramezanpour
[gmx-users] Fwd: Help regarding Membrane simulation Mark Abraham
[gmx-users] generate .top file Mark Abraham
[gmx-users] Nose-hoover T-coupling in REMD Qin Qiao
[gmx-users] dssp problem Mark Abraham
[gmx-users] How can I ...? Mark Abraham
[gmx-users] Nose-hoover T-coupling in REMD Mark Abraham
[gmx-users] g-dist mohsen ramezanpour
[gmx-users] Replicating an experiment NG HUI WEN
[gmx-users] Optimization of the box size during an energy minimization? MyLinkka
[gmx-users] Replicating an experiment David van der Spoel
[gmx-users] Optimization of the box size during an energy minimization? MyLinkka
[gmx-users] generate .top file Justin A. Lemkul
[gmx-users] Optimization of the box size during an energy minimization? Justin A. Lemkul
[gmx-users] Nose-hoover T-coupling in REMD ms
[gmx-users] Replicating an experiment NG HUI WEN
[gmx-users] amb2gmx.pl file gromacs564
[gmx-users] Replicating an experiment David van der Spoel
[gmx-users] Replicating an experiment NG HUI WEN
[gmx-users] average pressure too high sreelakshmi ramesh
[gmx-users] No such moleculetype NA+ shikha agarwal
[gmx-users] No such moleculetype NA+ John Wesly . J
[gmx-users] dssp problem lina zhao
[gmx-users] No such moleculetype NA+ YUVRAJ UBOVEJA
[gmx-users] Replicating an experiment Mark Abraham
[gmx-users] topolbuild1_3 install problem gromacs564
[gmx-users] topolbuild1_3 install problem gromacs564
[gmx-users] average pressure too high Roland Schulz
[gmx-users] amb2gmx.pl file Oliver Grant
[gmx-users] Re: average pressure too high Vitaly Chaban
[gmx-users] number of DD cells Poojari, Chetan
[gmx-users] How to suppress the error "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group WU Yanbin
[gmx-users] number of DD cells Poojari, Chetan
[gmx-users] umbrella sampling Poojari, Chetan
[gmx-users] How to suppress the error "X particles communicated to PME node Y are more than a cell length out of the domain decomposition cell of their charge group Mark Abraham
[gmx-users] number of DD cells Mark Abraham
[gmx-users] topolbuild1_3 install problem Mark Abraham
[gmx-users] number of DD cells Poojari, Chetan
[gmx-users] number of DD cells Justin A. Lemkul
[gmx-users] umbrella sampling Justin A. Lemkul
[gmx-users] Replicating an experiment NG HUI WEN
[gmx-users] Fwd: pulling mohsen ramezanpour
[gmx-users] Fwd: g-dist mohsen ramezanpour
[gmx-users] topolbuild1_3 install problem gromacs564
[gmx-users] g-dist Tsjerk Wassenaar
[gmx-users] topolbuild1_3 install problem Bruce D. Ray
[gmx-users] topolbuild1_3 install problem Bruce D. Ray
[gmx-users] Energy due to Hydrogen bonds Anirban Ghosh
[gmx-users] Energy due to Hydrogen bonds Justin A. Lemkul
[gmx-users] Potential Energy = -nan shikha agarwal
[gmx-users] Potential Energy = -nan Justin A. Lemkul
[gmx-users] Re: gmx-users Digest, Vol 76, Issue 59 farideh zergani
[gmx-users] Fwd: pulling chris.neale at utoronto.ca
[gmx-users] glycam force field problem gromacs564
[gmx-users] coarse grainig with Martini ff??? Faezeh Kargar
[gmx-users] Potential Energy = -nan shikha agarwal
[gmx-users] Potential Energy = -nan Justin A. Lemkul
[gmx-users] MPIRUN on Ubontu גדעון לפידות
[gmx-users] Potential Energy = -nan shikha agarwal
[gmx-users] coarse grainig with Martini ff??? Justin A. Lemkul
[gmx-users] MPIRUN on Ubontu Justin A. Lemkul
[gmx-users] g_lie query Anirban Ghosh
[gmx-users] Potential Energy = -nan shikha agarwal
[gmx-users] g_lie query Justin A. Lemkul
[gmx-users] MPIRUN on Ubontu Linus Östberg
[gmx-users] Potential Energy = -nan Justin A. Lemkul
[gmx-users] Potential Energy = -nan shikha agarwal
[gmx-users] glycam force field problem Oliver Grant
[gmx-users] Potential Energy = -nan Justin A. Lemkul
[gmx-users] MPIRUN on Ubontu Hassan Shallal
[gmx-users] minimization mustafa bilsel
[gmx-users] minimization Justin A. Lemkul
[gmx-users] MD simulation at 318K swagata chakraborty
[gmx-users] MD simulation at 318K Shi Wenxiong (Dr)
[gmx-users] Re:Energy dur to Hydrogen Bonds lloyd riggs
[gmx-users] g_lie query Anirban Ghosh
[gmx-users] coarse grainig with Martini ff??? Faezeh Kargar
[gmx-users] coarse grainig with Martini ff??? Justin A. Lemkul
[gmx-users] g_lie query Justin A. Lemkul
[gmx-users] Re:Energy dur to Hydrogen Bonds Justin A. Lemkul
[gmx-users] g_lie query Anirban Ghosh
[gmx-users] Energy minimisation query nikhil damle
[gmx-users] adding Na and cl ions to pdb structure TJ Mustard
[gmx-users] free energy of methan disappearing:tutorial TJ Mustard
[gmx-users] Energy minimization query nikhil damle
[gmx-users] Energy minimization query TJ Mustard
[gmx-users] Energy minimisation query Justin A. Lemkul
[gmx-users] Allitle stumped about FEP, and my setup for calculating energies... TJ Mustard
[gmx-users] g_lie query Justin A. Lemkul
[gmx-users] g_lie query Anirban Ghosh
[gmx-users] g_lie query Anirban Ghosh
[gmx-users] g_lie query Justin A. Lemkul
[gmx-users] g_lie query Anirban Ghosh
[gmx-users] g_lie query Justin A. Lemkul
[gmx-users] free energy of methan disappearing:tutorial mohsen ramezanpour
[gmx-users] Speed up my jobs with PME and grid spacing? TJ Mustard
[gmx-users] Speed up my jobs with PME and grid spacing? Justin A. Lemkul
[gmx-users] making maxwarn a hidden option Mark Abraham
[gmx-users] Speed up my jobs with PME and grid spacing? Mark Abraham
[gmx-users] work calculation Aswathy
[gmx-users] location of aminoacids.dat delara aghaie
[gmx-users] location of aminoacids.dat Mark Abraham
[gmx-users] Fatal error:Chain identifier ahmet yıldırım
[gmx-users] force field for simulation of BCN mina Madah
[gmx-users] Fatal error:Chain identifier Mark Abraham
[gmx-users] force field for simulation of BCN Mark Abraham
[gmx-users] adequate program for simulation of BCN graphen ? mina Madah
[gmx-users] adequate program for simulation of BCN graphen ? Justin A. Lemkul
[gmx-users] Remove COM of a group or of the whole system Xiaohua Zhang
[gmx-users] Speed up my jobs with PME and grid spacing? Florian Dommert
[gmx-users] Fatal error:Chain identifier ahmet yıldırım
[gmx-users] making maxwarn a hidden option chris.neale at utoronto.ca
[gmx-users] Fatal error:Chain identifier Justin A. Lemkul
[gmx-users] work calculation chris.neale at utoronto.ca
[gmx-users] Fatal error:Chain identifier ahmet yıldırım
[gmx-users] Fatal error:Chain identifier Justin A. Lemkul
[gmx-users] making maxwarn a hidden option Justin A. Lemkul
[gmx-users] -ve value of z in g_wham Nilesh Dhumal
[gmx-users] Fatal error:Chain identifier ahmet yıldırım
[gmx-users] Fatal error:Chain identifier Justin A. Lemkul
[gmx-users] -ve value of z in g_wham Justin A. Lemkul
[gmx-users] -ve value of z in g_wham Nilesh Dhumal
[gmx-users] Fatal error:Chain identifier ahmet yıldırım
[gmx-users] Fatal error:Chain identifier Justin A. Lemkul
[gmx-users] -ve value of z in g_wham Justin A. Lemkul
[gmx-users] -ve value of z in g_wham Justin A. Lemkul
[gmx-users] Optimization of the box size during an energy minimization? MyLinkka
[gmx-users] Optimization of the box size during an energy minimization? Justin A. Lemkul
[gmx-users] pulling mohsen ramezanpour
[gmx-users] Free energy mohsen ramezanpour
[gmx-users] pulling Justin A. Lemkul
[gmx-users] Free energy Justin A. Lemkul
[gmx-users] Free energy chris.neale at utoronto.ca
[gmx-users] making maxwarn a hidden option Mark Abraham
[gmx-users] Speed up my jobs with PME and grid spacing? Mark Abraham
[gmx-users] making maxwarn a hidden option chris.neale at utoronto.ca
[gmx-users] making maxwarn a hidden option ms
[gmx-users] making maxwarn a hidden option Justin A. Lemkul
[gmx-users] making maxwarn a hidden option chris.neale at utoronto.ca
[gmx-users] making maxwarn a hidden option ms
[gmx-users] Add gromacs forcefield w/ virtual site Marcelo Silva
[gmx-users] making maxwarn a hidden option Justin A. Lemkul
[gmx-users] making maxwarn a hidden option ms
[gmx-users] Add gromacs forcefield w/ virtual site chris.neale at utoronto.ca
[gmx-users] Free energy Floris Buelens
[gmx-users] Fatal error:Chain identifier ahmet yıldırım
[gmx-users] Fatal error:Chain identifier Mark Abraham
[gmx-users] Desktop Freezes While Using mdrun-gpu Szilárd Páll
Antw: [gmx-users] NaN error using mdrun-gpu Szilárd Páll
[gmx-users] Reordering of water molecules with Na+ ions coordinates in xtc file leila karami
[gmx-users] Reordering of water molecules with Na+ ions coordinates in xtc file chris.neale at utoronto.ca
[gmx-users] Major code reorganization in git coming up Erik Lindahl
[gmx-users] Add gromacs forcefield w/ virtual site Marcelo Silva
[gmx-users] Major code reorganization in git coming up Erik Lindahl
[gmx-users] Add gromacs forcefield w/ virtual site chris.neale at utoronto.ca
[gmx-users] g_tune_pme big standard deviation in perf.out output WU Yanbin
[gmx-users] Add gromacs forcefield w/ virtual site Mark Abraham
[gmx-users] Optimization of the box size during an energy minimization? MyLinkka
[gmx-users] Optimization of the box size during an energy minimization? Jussi Lehtola

Last message date: Fri Dec 31 15:28:15 CET 2010
Archived on: Thu Nov 14 12:09:55 CET 2013

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