August 2007 Archives by author

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Starting: Wed Aug 1 00:13:22 CEST 2007
Ending: Fri Aug 31 22:42:31 CEST 2007
Messages: 518

[gmx-users] Fatal error: more tahn Mu Yuguang (Dr)
[gmx-users] Do you need to have the parameters numbered in order? Mark Abraham
[gmx-users] Calculation of the bending modulus (Kc) of bilayer using spectral intensity. Mark Abraham
[gmx-users] File input/output error: Mark Abraham
[gmx-users] Install GROMACS - Deb package Mark Abraham
[gmx-users] Explanation of contents of md.log file requested Mark Abraham
[gmx-users] Does Gromacs record all pairwise energies and forces? Mark Abraham
[gmx-users] how to create a new molecule? Mark Abraham
[gmx-users] Hessian Matrix Doubt Mark Abraham
[gmx-users] Fwd: sds topology // prodrg vs. am1-bcc // charges Mark Abraham
[gmx-users] potential energy of specific group Mark Abraham
[gmx-users] Model SAMS in Gromacs Mark Abraham
回复:Re: [gmx-users] potential energy of specific group Mark Abraham
[gmx-users] how to run parallel jobs in gromacs Mark Abraham
[gmx-users] FFTW Mark Abraham
[gmx-users] how to remove an energy contribution in gromacs? Mark Abraham
[gmx-users] how to remove an energy contribution in gromacs? Mark Abraham
[gmx-users] how to remove an energy contribution in gromacs? Mark Abraham
[gmx-users] how to run parallel jobs in gromacs Mark Abraham
[gmx-users] Re:mdrun_problem Mark Abraham
[gmx-users] help Mark Abraham
[gmx-users] Using editconf to center on 0 0 0 , then using genbox Mark Abraham
[gmx-users] problems with parallel mdrun Mark Abraham
[gmx-users] pressure scaling more than 1% Mark Abraham
[gmx-users] g_energy and pressure Mark Abraham
[gmx-users] how to simulate a protein and a ATP molecule simultaneity? Mark Abraham
[gmx-users] problems with parallel mdrun Mark Abraham
[gmx-users] problems with parallel mdrun Mark Abraham
[gmx-users] Storage of large output files Mark Abraham
[gmx-users] doing simplest simulations Mark Abraham
[gmx-users] a question about potential energy Mark Abraham
[gmx-users] a basic question Mark Abraham
[gmx-users] doing simplest simulations Mark Abraham
[gmx-users] viewing .xvg plots in windows environment Mark Abraham
[gmx-users] GROMACS vs. AMBER speed comparison? Mark Abraham
[gmx-users] The output .Gro cannot be generated Mark Abraham
[gmx-users] Long-term drift, crash Mark Abraham
[gmx-users] a problem in the energy minimization Mark Abraham
[gmx-users] hi Mark Abraham
[gmx-users] RE : long-term drift and crash Mark Abraham
[gmx-users] Potential energy contributions and total pot ener Mark Abraham
[gmx-users] how to build up fixed connections? how to simulate no electrostatics? Mark Abraham
[gmx-users] Re: Mark Abraham
[gmx-users] Replica exchange method Mark Abraham
[gmx-users] Ionic liquids Mark Abraham
[gmx-users] Potential energy positive. Can be? Mark Abraham
[gmx-users] Re: learning gromacs question Mark Abraham
[gmx-users] Potential energy contributions and total pot ener (2) Mark Abraham
[gmx-users] grompp -f em.mdp -c speptide.pdb -p \#spetide.top.1#\ -o speptide_empdb.tpr Mark Abraham
[gmx-users] Ionic liquids Mark Abraham
[gmx-users] The energy minimization.... Mark Abraham
[gmx-users] About g_mdmat function Mark Abraham
[gmx-users] The energy minimization.... Mark Abraham
[gmx-users] Re: Potential energy positive. Can be? Mark Abraham
[gmx-users] GAP parameter Mark Abraham
[gmx-users] The energy minimization.... Mark Abraham
[gmx-users] Residue 'UNK' not found in residue topology database Mark Abraham
[gmx-users] writing xtc file from trr file Mark Abraham
[gmx-users] GAP parameter Mark Abraham
[gmx-users] Re: Potential energy positive. Can be? Mark Abraham
[gmx-users] The energy minimization.... Mark Abraham
[gmx-users] job magic number in MXMPI_MAGIC Mark Abraham
[gmx-users] Re : long-term drift and crash Mark Abraham
[gmx-users] Restart Mark Abraham
[gmx-users] Error using double precision Mark Abraham
[gmx-users] Error using double precision Mark Abraham
[gmx-users] PME or SPME? Mark Abraham
[gmx-users] Residue abbreviation list with explanations Mark Abraham
[gmx-users] A very Basic query Mark Abraham
[gmx-users] [Fwd: pdb UNK residue] Mark Abraham
[gmx-users] error regarding NA+ atom Mark Abraham
[gmx-users] [Fwd: pdb UNK residue] Mark Abraham
[gmx-users] Joining peptide chains using Gromacs Mark Abraham
[gmx-users] RE : long-term drift and crash Mark Abraham
[gmx-users] problem in recognising the atom type Mark Abraham
[gmx-users] problem in recognising the atom type Mark Abraham
[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4) Mark Abraham
[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4) Mark Abraham
[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4) Mark Abraham
[gmx-users] Appropriate command for measuring density of the whole simulation box along the trajectory Mark Abraham
[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4) Mark Abraham
[gmx-users] dPCA - trajectories Mark Abraham
[gmx-users] dPCA - trajectories Mark Abraham
[gmx-users] query regarding methanol density Mark Abraham
[gmx-users] re: Self-assembly simulation of lipids Mark Abraham
[gmx-users] Hi All..one question about charge making Mark Abraham
[gmx-users] grompp error Mark Abraham
[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4) Mark Abraham
[gmx-users] dPCA - trajectories Fabio Affinito
[gmx-users] dPCA - trajectories Fabio Affinito
[gmx-users] Restart Alok
[gmx-users] problem with pdb2gmx and ffG43a1p Ambrish
[gmx-users] Re: problem with pdb2gmx and ffG43a1p Ambrish
[gmx-users] mdrun -rerun + runedr: combo problem? Jones de Andrade
[gmx-users] how to remove an energy contribution in gromacs? Jones de Andrade
[gmx-users] how to remove an energy contribution in gromacs? Jones de Andrade
[gmx-users] how to remove an energy contribution in gromacs? Jones de Andrade
[gmx-users] how to remove an energy contribution in gromacs? Jones de Andrade
[gmx-users] Ionic liquid parameters Jones de Andrade
[gmx-users] PME or SPME? Jones de Andrade
[gmx-users] Ionic liquids Jones de Andrade
[gmx-users] Arnab is your Yaar! :) Arnab
[gmx-users] Free energy calculation Arneh Babakhani
[gmx-users] editconf and the placement of the center of mass Arneh Babakhani
[gmx-users] Using editconf to center on 0 0 0 , then using genbox Arneh Babakhani
[gmx-users] Using editconf to center on 0 0 0 , then using genbox Arneh Babakhani
[gmx-users] Using editconf to center on 0 0 0 , then using genbox Arneh Babakhani
[gmx-users] Re: question about free energy. Gromacs user Arneh Babakhani
[gmx-users] Using g_covar to calculate an average structure from a trajectory Arneh Babakhani
[gmx-users] Correlation Matrix Calculation Arneh Babakhani
[gmx-users] Correlation Matrix Calculation Arneh Babakhani
[gmx-users] Correlation Matrix Calculation Arneh Babakhani
[gmx-users] Principal Component Analysis Antonio Baptista
[gmx-users] Article gallery van Bemmelen
[gmx-users] Timestep van Bemmelen
[gmx-users] pressure scaling more than 1% van Bemmelen
[gmx-users] how to build up fixed connections? how to simulate no electrostatics? van Bemmelen
[gmx-users] how to build up fixed connections? How to simulate no electrostatics? van Bemmelen
[gmx-users] Mutagenesis Esther Caballero-Manrique
[gmx-users] RE: error regarding NA+ atom (vijay kumar hinge vijay) Alan Chen
[gmx-users] Clovertown vs Woodcrest gromacs experiences? Alan Chen
[gmx-users] Timestep Ramya Cherukupalli
[gmx-users] Timestep Ramya Cherukupalli
[gmx-users] Timestep Ramya Cherukupalli
[gmx-users] Error: number of coordinates in coordinate file XXXX.pdb does not match topology (topol.top) Lycourgos Chiniadis
[gmx-users] Continuation diferent machine. Anthony Cruz
[gmx-users] Continuation diferent machine. Anthony Cruz
[gmx-users] Continuation diferent machine. Anthony Cruz
[gmx-users] grompp error Dhananjay
[gmx-users] Storage of large output files Alan Dodd
[gmx-users] energy minimization using double precision gromacs failed Alan Dodd
[gmx-users] The energy minimization.... Alan Dodd
[gmx-users] Unusual structures generated by GENCONF command and resultant minimization problem Alan Dodd
[gmx-users] The energy minimization.... MoJie Duan
[gmx-users] The energy minimization.... MoJie Duan
[gmx-users] The energy minimization.... MoJie Duan
[gmx-users] Unusual structures generated by GENCONF command and resultant minimization problem OZGE ENGIN
[gmx-users] Minimization of a box of capped tryptophan (trp) OZGE ENGIN
[gmx-users] Appropriate command for measuring density of the whole simulation box along the trajectory OZGE ENGIN
[gmx-users] a basic question Yulia Einav
[gmx-users] ligand topology Diego Enry
[gmx-users] Error: number of coordinates in coordinate file XXXX.pdb does not match topology (topol.top) Diego Enry
[gmx-users] Clovertown vs Woodcrest gromacs experiences? Ansgar Esztermann
[gmx-users] essential dynamics Euston, Stephen R
[gmx-users] Pull code with shuffle/sort options Steve Fiedler
[gmx-users] Pull code with shuffle/sort options Steve Fiedler
[gmx-users] Potential energy positive. Can be? Eudes Fileti
[gmx-users] Re: Potential energy positive. Can be? Eudes Fileti
[gmx-users] Re: Potential energy positive. Can be? Eudes Fileti
[gmx-users] Re: Problem with trjconv with gmx3.3.1 Zhaoyang Fu
[gmx-users] how to get CVS version gmx? Zhaoyang Fu
[gmx-users] what is the force function for proper dihedrals Patrick Fuchs
[gmx-users] Hessian Matrix Doubt Anirban Ghosh
[gmx-users] Constrains and TI Maik Goette
[gmx-users] free energy perturbations and B-parameter specifications Maik Goette
[gmx-users] dummy atom definition prob in FEP Maik Goette
[gmx-users] Mutagenesis Maik Goette
[gmx-users] dummy atom definition prob in FEP Maik Goette
[gmx-users] how to simulate a protein and a ATP molecule simultaneity? Maik Goette
[gmx-users] Constrains and TI Maik Goette
[gmx-users] how to simulate a protein and a ATP molecule simultaneity? Maik Goette
[gmx-users] how to simulate a protein and a ATP molecule simultaneity? Maik Goette
[gmx-users] Re: question about free energy. Gromacs user Maik Goette
[gmx-users] Pull code methods? Maik Goette
[gmx-users] Residue 'UNK' not found in residue topology database Maik Goette
[gmx-users] Pull code methods? Maik Goette
[gmx-users] proper force fields for fullerene Maik Goette
[gmx-users] essential dynamics Bert de Groot
[gmx-users] Install GROMACS - Deb package Florian Haberl
[gmx-users] Suggestion needed for new workstation Florian Haberl
[gmx-users] viewing .xvg plots in windows environment Florian Haberl
[gmx-users] a problem in the energy minimization.the Florian Haberl
[gmx-users] Can I convert Amber (.prepin) into Gromacs (.itp) topology? Florian Haberl
[gmx-users] Appropriate command for measuring density of the whole simulation box along the trajectory Florian Haberl
[gmx-users] a question about make_ndx Florian Haberl
[gmx-users] Correlation Matrix Calculation Florian Haberl
[gmx-users] generation of the pdb file Shura Hayryan
[gmx-users] generation of the pdb file Shura Hayryan
[gmx-users] simulations using structureless surface-2 Berk Hess
[gmx-users] Hessian Matrix Doubt Berk Hess
[gmx-users] how to remove an energy contribution in gromacs? Berk Hess
[gmx-users] how to remove an energy contribution in gromacs? Berk Hess
[gmx-users] how to remove an energy contribution in gromacs? Berk Hess
[gmx-users] Can the g_sas in the gmx3.3.1 give correct resarea andatomarea? Berk Hess
[gmx-users] Formula for cosine content in essential dynamics Berk Hess
[gmx-users] Formula for cosine content in essential dynamics Berk Hess
[gmx-users] RF excl and protein/water potential energies Berk Hess
[gmx-users] Re: Potential energy positive. Can be? Janne Hirvi
[gmx-users] GROMACS vs. AMBER speed comparison? SeungPyo Hong
[gmx-users] energy minimization using double precision gromacs failed SeungPyo Hong
[gmx-users] GROMACS vs. AMBER speed comparison? SeungPyo Hong
[gmx-users] hi SeungPyo Hong
[gmx-users] Ionic liquids SeungPyo Hong
[gmx-users] Can I convert Amber (.prepin) into Gromacs (.itp) topology? SeungPyo Hong
[gmx-users] Ionic liquids SeungPyo Hong
[gmx-users] Can I convert Amber (.prepin) into Gromacs (.itp) topology? SeungPyo Hong
[gmx-users] Suggestion needed for new workstation Martin Höfling
[gmx-users] Storage of large output files Martin Höfling
[gmx-users] Suggestion needed for new workstation Martin Höfling
[gmx-users] The output .Gro cannot be generated Panichakorn Jaiyong
[gmx-users] how to run parallel jobs in gromacs Anupam Nath Jha
[gmx-users] how to run parallel jobs in gromacs Anupam Nath Jha
[gmx-users] how to run parallel jobs in gromacs Anupam Nath Jha
[gmx-users] lipid simulations Anupam Nath Jha
[gmx-users] lipid simulations Anupam Nath Jha
[gmx-users] Formula for cosine content in essential dynamics Yin Jian
[gmx-users] Analysis of CNT in water solution Robert Johnson
[gmx-users] Replica Exchange / nodes Robert Johnson
[gmx-users] Replica Exchange / nodes Robert Johnson
[gmx-users] Ionic liquids Sampo Karkola
[gmx-users] Ionic liquids Sampo Karkola
[gmx-users] The energy minimization.... Sampo Karkola
[gmx-users] Ionic liquid parameters Sampo Karkola
[gmx-users] Ionic liquids Sampo Karkola
[gmx-users] lipid simulations Syma Khalid
[gmx-users] Self-assembly lipid simulation Syma Khalid
[gmx-users] A very Basic query Venky Krishna
[gmx-users] Replica exchange method Marcus Kubitzki
[gmx-users] a qiestion about using g_cluster Marcus Kubitzki
[gmx-users] a qiestion about using g_cluster Marcus Kubitzki
[gmx-users] problems with parallel mdrun Carsten Kutzner
[gmx-users] how to get CVS version gmx? Carsten Kutzner
[gmx-users] Generalized order parameter S2 Dilraj Lama
[gmx-users] Restart Dilraj Lama
[gmx-users] query regarding methanol density Dilraj Lama
[gmx-users] problem with writing energies Per Larsson
[gmx-users] stepsize too small Per Larsson
[gmx-users] Step size too small Per Larsson
[gmx-users] Self-assembly lipid simulation Alif M Latif
[gmx-users] re: Self-assembly simulation of lipids Alif M Latif
[gmx-users] Calculation of the bending modulus (Kc) of bilayer using spectral intensity. Hwankyu Lee
[gmx-users] Question about trjorder Hwankyu Lee
[gmx-users] How to make grids in lipid bilayer (to measure contour length) Hwankyu Lee
[gmx-users] Measure contour area of bilayer undulation Hwankyu Lee
[gmx-users] Does Gromacs record all pairwise energies and forces? Lee-Ping
[gmx-users] The energy minimization.... Justin A. Lemkul
[gmx-users] error regarding NA+ atom Justin A. Lemkul
[gmx-users] Re: regarding NA+ Justin A. Lemkul
[gmx-users] ligand topology Justin A. Lemkul
[gmx-users] Error: number of coordinates in coordinate fileXXXX.pdb does not match topology (topol.top) Justin A. Lemkul
[gmx-users] Storage of large output files Joern Lenz
[gmx-users] how to run parallel jobs in gromacs Erik Lindahl
[gmx-users] how to run parallel jobs in gromacs Erik Lindahl
[gmx-users] Timestep Erik Lindahl
[gmx-users] Continuation diferent machine. Erik Lindahl
[gmx-users] Continuation diferent machine. Erik Lindahl
[gmx-users] publishing with development version of Gromacs Erik Lindahl
[gmx-users] Suggestion needed for new workstation Erik Lindahl
[gmx-users] how to build up fixed connections? how to simulate no electrostatics? Erik Lindahl
[gmx-users] Re: gromacs-gaussian interface compilation - HOW-TO? Erik Lindahl
[gmx-users] nstlist with vdw only Erik Lindahl
[gmx-users] PME or SPME? Erik Lindahl
[gmx-users] nstlist with vdw only Erik Lindahl
[gmx-users] Re: Gromacs for AMD Opteron Erik Lindahl
[gmx-users] Clovertown vs Woodcrest gromacs experiences? Erik Lindahl
[gmx-users] Clovertown vs Woodcrest gromacs experiences? Erik Lindahl
[gmx-users] Measure contour area of bilayer undulation Erik Lindahl
[gmx-users] viewing .xvg plots in windows environment Eric Lorent
[gmx-users] publishing with development version of Gromacs N-J.M. Macaluso
[gmx-users] FFTW Erik Marklund
[gmx-users] Re:mdrun_problem Erik Marklund
[gmx-users] Storage of large output files Erik Marklund
[gmx-users] Step size too small Erik Marklund
[gmx-users] ligand topology Blaise Mathias-Costa
[gmx-users] Re: Install problem John Mercer
[gmx-users] version 3.3.1 .tpr file with version 3.2 g_order Michael
[gmx-users] Long-term drift, crash BON Michael
[gmx-users] RE : long-term drift and crash BON Michael
[gmx-users] Re : long-term drift and crash BON Michael
[gmx-users] RE : long-term drift and crash BON Michael
[gmx-users] Re: error regarding NA+ atom (vijay kumar hinge vijay) Bruce Milne
[gmx-users] Re: regarding NA+atom type Bruce Milne
[gmx-users] Free energy calculation David Mobley
[gmx-users] Re: question about free energy. Gromacs user David Mobley
[gmx-users] Re: question about free energy. Gromacs user David Mobley
[gmx-users] how to build up fixed connections? how to simulate no electrostatics? David Mobley
[gmx-users] Joining peptide chains using Gromacs Grace Mugumbate
[gmx-users] Pull code with shuffle/sort options Chris Neale
[gmx-users] construct lipid bilayer from a single lipid Chris Neale
[gmx-users] lipid simulations Chris Neale
[gmx-users] what is the force function for proper dihedrals Chris Neale
[gmx-users] viewing .xvg plots in windows environment Terry Nelson
[gmx-users] how to run parallel jobs in gromacs Diego Nolasco
[gmx-users] how to run parallel jobs in gromacs Diego Nolasco
[gmx-users] GAP parameter Osmair Vital de Oliveira
[gmx-users] GAP parameter Osmair Vital de Oliveira
[gmx-users] GAP parameter Osmair Vital de Oliveira
[gmx-users] Step size too small Sheyore Omovie
[gmx-users] job magic number in MXMPI_MAGIC Sheyore Omovie
[gmx-users] Step size too small Sheyore Omovie
[gmx-users] generation of the pdb file Sheyore Omovie
[gmx-users] How to use g_enemat ? Keunwan Park
[gmx-users] About g_mdmat function Keunwan Park
[gmx-users] About g_mdmat function Keunwan Park
[gmx-users] Parellel Gromacs Xavier Periole
[gmx-users] Parellel Gromacs Xavier Periole
[gmx-users] problem with pdb2gmx and ffG43a1p Xavier Periole
[gmx-users] how to remove an energy contribution in gromacs? Xavier Periole
[gmx-users] how to remove an energy contribution in gromacs? Xavier Periole
[gmx-users] Re: problem with pdb2gmx and ffG43a1p Xavier Periole
[gmx-users] Re: problem with pdb2gmx and ffG43a1p Xavier Periole
[gmx-users] Timestep Xavier Periole
[gmx-users] Timestep Xavier Periole
[gmx-users] how to simulate a protein and a ATP molecule simultaneity? TJ Piggot
[gmx-users] Re: TJ Piggot
[gmx-users] The energy minimization.... TJ Piggot
[gmx-users] Step size too small TJ Piggot
[gmx-users] Re: \[gmx\-users\] The energy minimization\.\.\.\. (fwd) TJ Piggot
[gmx-users] Re: \\[gmx\\-users\\] The energy minimization\\.\\.\\.\\. TJ Piggot
[gmx-users] Install GROMACS - Deb package Manuel Prinz
[gmx-users] a basic question Q733
[gmx-users] a basic question Q733
[gmx-users] a basic question Q733
[gmx-users] a basic question Q733
[gmx-users] energy minimization using double precision gromacs failed Q733
[gmx-users] how to deal with large pressure fluctuation Q733
[gmx-users] construct lipid bilayer from a single lipid Shanshan Qin
[gmx-users] construct lipid bilayer from a single lipid Shanshan Qin
[gmx-users] construct lipid bilayer from a single lipid Shanshan Qin
[gmx-users] construct lipid bilayer from a single lipid Shanshan Qin
[gmx-users] dummy atom definition prob in FEP Wang Qin
[gmx-users] pressure scaling more than 1% Wang Qin
[gmx-users] pressure scaling more than 1% Wang Qin
[gmx-users] topolbuild: attempt at a Gromacs topology builder added to Gromacs user contributed software Bruce Ray
[gmx-users] Residue 'UNK' not found in residue topology database Sagittarius
[gmx-users] Residue abbreviation list with explanations Sagittarius
[gmx-users] Residue abbreviation list with explanations Sagittarius
[gmx-users] Residue abbreviation list with explanations Sagittarius
[gmx-users] doing simplest simulations Nicolas Schmidt
[gmx-users] add to "doing simplest simulations Nicolas Schmidt
[gmx-users] doing simplest simulations Nicolas Schmidt
[gmx-users] Re: doing simplest simulations Nicolas Schmidt
[gmx-users] how to build up fixed connections? how to simulate no electrostatics? Nicolas Schmidt
[gmx-users] how to build up fixed connections? how to simulate no electrostatics? Nicolas Schmidt
[gmx-users] nstlist with vdw only Nicolas Schmidt
[gmx-users] nstlist with vdw only Nicolas Schmidt
[gmx-users] Storage of large output files Monika Sharma
[gmx-users] Storage of large output files Monika Sharma
[gmx-users] problems with parallel mdrun Gurpreet Singh
[gmx-users] configure: Unknown floating-point format w/IRIX? Allen Smith
[gmx-users] configure: Unknown floating-point format w/IRIX? Allen Smith
[gmx-users] Freeze groups and rotation Allen Smith
[gmx-users] Explanation of contents of md.log file requested Brian Smith
[gmx-users] g_order tutorial Wesley Smith
[gmx-users] construct lipid bilayer from single lipid (fwd) David van der Spoel
[gmx-users] Re: learning gromacs question David van der Spoel
[gmx-users] Restart David van der Spoel
[gmx-users] Error using double precision David van der Spoel
[gmx-users] Error using double precision David van der Spoel
[gmx-users] Error using double precision David van der Spoel
[gmx-users] Error using double precision David van der Spoel
[gmx-users] [Fwd: gromacs-gaussian interface compilation - HOW-TO?] David van der Spoel
[gmx-users] RE : long-term drift and crash David van der Spoel
[gmx-users] problem in recognising the atom type David van der Spoel
[gmx-users] Can the structure built by Amorphous Cell of Materials Studio be used for GROMACS inputs? David van der Spoel
[gmx-users] Unusual structures generated by GENCONF command and resultant minimization problem David van der Spoel
[gmx-users] Minimization of a box of capped tryptophan (trp) David van der Spoel
[gmx-users] Using g_covar to calculate an average structure from a trajectory David van der Spoel
[gmx-users] [Fwd: Gromacs Segmentation Fault] David van der Spoel
[gmx-users] g_sas David van der Spoel
[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4) David van der Spoel
[gmx-users] dPCA - trajectories David van der Spoel
[gmx-users] Alpha-Helix Dipole David van der Spoel
[gmx-users] dPCA - trajectories David van der Spoel
[gmx-users] Alpha-Helix Dipole David van der Spoel
[gmx-users] Alpha-Helix Dipole David van der Spoel
[gmx-users] query regarding methanol density David van der Spoel
[gmx-users] grompp error David van der Spoel
[gmx-users] Formula for cosine content in essential dynamics Steve Spronk
[gmx-users] Formula for cosine content in essential dynamics Steve Spronk
[gmx-users] x2top & GMXLIB Christopher Stiles
[gmx-users] Analysis of CNT in water solution Christopher Stiles
[gmx-users] Analysis of CNT in water solution Christopher Stiles
[gmx-users] Analysis of CNT in water solution Christopher Stiles
[gmx-users] g_energy and pressure Christopher Stiles
[gmx-users] how to simulate a protein and a ATP moleculesimultaneity? Christopher Stiles
[gmx-users] a qiestion about using g_cluster Li Su
[gmx-users] a qiestion about using g_cluster Li Su
[gmx-users] a question about make_ndx Li Su
[gmx-users] g_sas output Triguero, Luciano O
[gmx-users] RE : long-term drift and crash Stéphane Téletchéa
[gmx-users] Fwd: sds topology // prodrg vs. am1-bcc // charges Louic Vermeer
[gmx-users] Principal Component Analysis Matthias Waegele
[gmx-users] help Dallas B. Warren
[gmx-users] Using editconf to center on 0 0 0 , then using genbox Dallas B. Warren
[gmx-users] Residue 'UNK' not found in residue topology database Dallas B. Warren
[gmx-users] how to get CVS version gmx? Dallas B. Warren
[gmx-users] Residue abbreviation list with explanations Dallas B. Warren
[gmx-users] Residue abbreviation list with explanations Dallas B. Warren
[gmx-users] [Fwd: pdb UNK residue] Dallas B. Warren
[gmx-users] Chitosan topology Tsjerk Wassenaar
[gmx-users] x2top & GMXLIB Tsjerk Wassenaar
[gmx-users] Question about trjorder Tsjerk Wassenaar
[gmx-users] editconf and the placement of the center of mass Tsjerk Wassenaar
[gmx-users] GROMACS vs. AMBER speed comparison? Tsjerk Wassenaar
[gmx-users] version 3.3.1 .tpr file with version 3.2 g_order Tsjerk Wassenaar
[gmx-users] GROMACS vs. AMBER speed comparison? Tsjerk Wassenaar
[gmx-users] The energy minimization.... Tsjerk Wassenaar
[gmx-users] problem regarding the aspartic acid representation Tsjerk Wassenaar
[gmx-users] Re: regarding NA+ Tsjerk Wassenaar
[gmx-users] Incorporate two files in Gromacs Tsjerk Wassenaar
[gmx-users] g_rms: fitting to one residue whilst measuring rmsd of another Tsjerk Wassenaar
[gmx-users] how to deal with large pressure fluctuation Tsjerk Wassenaar
[gmx-users] gromos96 atomic radii Tsjerk Wassenaar
Fwd: Re: [gmx-users] how to deal with large pressure fluctuation Tsjerk Wassenaar
[gmx-users] Fwd: thanks very much, I know where I am wrong Tsjerk Wassenaar
[gmx-users] Self-assembly lipid simulation Tsjerk Wassenaar
[gmx-users] Correlation Matrix Calculation Tsjerk Wassenaar
[gmx-users] Difference between pbc=full and pbc=xyz WU Yanbin
[gmx-users] File input/output error: Yang Ye
[gmx-users] Parellel Gromacs Yang Ye
[gmx-users] potential energy of specific group Yang Ye
回复:Re: [gmx-users] potential energy of specific group Yang Ye
回复:Re: [gmx-users] potential energy of specific group Yang Ye
[Bulk] [gmx-users] a question about potential energy Yang Ye
[gmx-users] Suggestion needed for new workstation Yang Ye
[gmx-users] a basic question Yang Ye
[Bulk] 回复:Re: [Bulk] [gmx-users] a question about potential energy Yang Ye
[gmx-users] GROMACS vs. AMBER speed comparison? Yang Ye
[gmx-users] Relationship between the spetide.gro file and the #spetide.gro.1#? Yang Ye
[gmx-users] grompp -f em.mdp -c speptide.pdb -p \#spetide.top.1#\ -o speptide_empdb.tpr Yang Ye
[gmx-users] Incorporate two files in Gromacs Yang Ye
[gmx-users] How does g_msd calculate the deviation of diffusion coefficient? Hu Zhongqiao
[gmx-users] RE: How does g_msd calculate the deviation of diffusion Hu Zhongqiao
[gmx-users] Can the g_sas in the gmx3.3.1 give correct resarea and atomarea? Hu Zhongqiao
[gmx-users] Replica Exchange / nodes Arturas Ziemys
[gmx-users] Replica Exchange / nodes Arturas Ziemys
[gmx-users] Restart Mark Zottola
[gmx-users] Restart Mark Zottola
[gmx-users] how to create a new molecule? khaled barakat
[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4) fulya caglar
[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4) fulya caglar
[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4) fulya caglar
[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4) fulya caglar
[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4) fulya caglar
[gmx-users] Incorrect number of atomtypes for dihedral (4 instead of 2 or 4) fulya caglar
[gmx-users] problem with writing energies aneesh chandran
[gmx-users] proper force fields for fullerene serdar durdagi
[gmx-users] Fullerene simulation serdar durdagi
[gmx-users] Potential energy contributions and total pot ener pascal.baillod at epfl.ch
[gmx-users] Potential energy contributions and total pot ener (2) pascal.baillod at epfl.ch
[gmx-users] Flexible SPC and protein potential energy contributions pascal.baillod at epfl.ch
[gmx-users] RF excl and protein/water potential energies pascal.baillod at epfl.ch
[gmx-users] gromos96 atomic radii pascal.baillod at epfl.ch
[gmx-users] RF excl and protein/water potential energies pascal.baillod at epfl.ch
[gmx-users] Install GROMACS - Deb package Rodrigo faccioli
[gmx-users] Model SAMS in Gromacs rohit gole
[gmx-users] Incorporate two files in Gromacs rohit gole
[gmx-users] Incorporate two files in Gromacs rohit gole
[gmx-users] g_rms: fitting to one residue whilst measuring rmsd of another jo hanna
[gmx-users] g_bundle usage jo hanna
[gmx-users] Alpha-Helix Dipole gtroiano at if.usp.br
[gmx-users] Alpha-Helix Dipole gtroiano at if.usp.br
[gmx-users] Alpha-Helix Dipole gtroiano at if.usp.br
[gmx-users] Alpha-Helix Dipole gtroiano at if.usp.br
[gmx-users] Alpha-Helix Dipole gtroiano at if.usp.br
[gmx-users] Ionic liquid parameters micaelo at itqb.unl.pt
[gmx-users] Relationship between the spetide.gro file and the #spetide.gro.1#? Arun kumar
[gmx-users] ED of protein-DNA complex ravishk kumar
[gmx-users] help vinod kumar
[gmx-users] hi vinod kumar
[gmx-users] Relationship between the spetide.gro file and the #spetide.gro.1#? huifang liu
[gmx-users] grompp -f em.mdp -c speptide.pdb -p \#spetide.top.1#\ -o speptide_empdb.tpr huifang liu
[gmx-users] how to simulate a protein and a ATP molecule simultaneity? mjduan
[gmx-users] Error using double precision edvin.erdtman at nat.oru.se
[gmx-users] Error using double precision edvin.erdtman at nat.oru.se
[gmx-users] Error using double precision edvin.erdtman at nat.oru.se
[gmx-users] Error using double precision edvin.erdtman at nat.oru.se
[gmx-users] Re:mdrun_problem pkmukher
[gmx-users] Replica exchange method priya priya
[gmx-users] Replica Exchange method priya priya
[gmx-users] stepsize too small burkhard rammner
[gmx-users] FFTW simon sham
[gmx-users] simulations using structureless surface-2 singh
[gmx-users] problems with parallel mdrun singh
[gmx-users] problems with parallel mdrun singh
[gmx-users] RE: problems with parallel mdrun singh
[gmx-users] problem regarding the aspartic acid representation gurpreet singh
[gmx-users] problem in recognising the atom type gurpreet singh
[gmx-users] problem in recognising the atom type gurpreet singh
[gmx-users] how to simulate a protein and a ATP molecule simultaneity? mjduan at smail.hust.edu.cn
[gmx-users] how to simulate a protein and a ATP molecule simultaneity? mjduan at smail.hust.edu.cn
[gmx-users] a problem in the energy minimization.the mjduan at smail.hust.edu.cn
[gmx-users] a problem in the energy minimization mjduan at smail.hust.edu.cn
[gmx-users] The energy minimization.... mjduan at smail.hust.edu.cn
[gmx-users] The energy minimization.... mjduan at smail.hust.edu.cn
[gmx-users] potential energy of specific group taojinwuhan at sohu.com
回复:Re: [gmx-users] potential energy of specific group taojinwuhan at sohu.com
[gmx-users] a question about potential energy taojinwuhan at sohu.com
回复:Re: [Bulk] [gmx-users] a question about potential energy taojinwuhan at sohu.com
回复:Re: [Bulk] [gmx-users] a question about potential energy taojinwuhan at sohu.com
[gmx-users] writing xtc file from trr file priyanka srivastava
[gmx-users] lipid simulations priyanka srivastava
[gmx-users] A very Basic query priyanka srivastava
[gmx-users] A very Basic query priyanka srivastava
[gmx-users] Pressure coupling and tau_p values toma0052
[gmx-users] Parellel Gromacs bmmothan at ucalgary.ca
[gmx-users] Parellel Gromacs bmmothan at ucalgary.ca
[gmx-users] Constrains and TI bmmothan at ucalgary.ca
[gmx-users] Re: question about free energy. Gromacs user bmmothan at ucalgary.ca
[gmx-users] Pull code methods? bmmothan at ucalgary.ca
[gmx-users] Pull code methods? bmmothan at ucalgary.ca
[gmx-users] How does g_msd calculate the deviation of diffusion coefficient? chris.neale at utoronto.ca
[gmx-users] publishing with development version of Gromacs chris.neale at utoronto.ca
[gmx-users] grompp -f em.mdp -c speptide.pdb -p \#spetide.top.1#\ -o speptide_empdb.tpr grompp -f em.mdp -c speptide.pdb -p \#spetide.top.1#\ -o speptide_empdb.tpr chris.neale at utoronto.ca
[gmx-users] Pressure coupling and tau_p values chris.neale at utoronto.ca
[gmx-users] lipid simulations chris.neale at utoronto.ca
[gmx-users] Can the structure built by Amorphous Cell of Materials Studio be used for GROMACS inputs? chris.neale at utoronto.ca
[gmx-users] Self-assembly lipid simulation chris.neale at utoronto.ca
[gmx-users] error regarding NA+ atom vijay kumar hinge vijay
[gmx-users] File input/output error: willting
[gmx-users] Can the structure built by Amorphous Cell of Materials Studio be used for GROMACS inputs? wuxiao
[gmx-users] Suggestion needed for new workstation james zhang
[gmx-users] Hi All uki zhu
[gmx-users] Hi All..one question about charge making uki zhu
[gmx-users] Free energy calculation Александр Журавлев
[gmx-users] Umbrella sampling - energy calculations Александр Журавлев
[gmx-users] (no subject) Александр Журавлев

Last message date: Fri Aug 31 22:42:31 CEST 2007
Archived on: Thu Nov 14 12:03:50 CET 2013

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