November 2006 Archives by author

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Starting: Wed Nov 1 00:40:24 CET 2006
Ending: Thu Nov 30 23:53:04 CET 2006
Messages: 418

[gmx-users] How to use the B-T potential with Gromacs jackyxh at 163.com
[gmx-users] how to start simulation of a peptide in bilayer Mark Abraham
[gmx-users] error with mdrun Mark Abraham
[gmx-users] Sanity error in cpp while intalling FFTW Mark Abraham
[gmx-users]ngmx not working ... Mark Abraham
[gmx-users] no temperature coupling Mark Abraham
[gmx-users] Atom q2 not found in rtp database in residue TRP Mark Abraham
[gmx-users] Smooth surface Mark Abraham
[gmx-users] temperature shooting up Mark Abraham
[gmx-users] temperature shooting up Mark Abraham
[gmx-users] question about energy fluctuation Mark Abraham
[gmx-users] no add extra atoms at N and C terms Mark Abraham
[gmx-users] Running GROMACS in parallel Mark Abraham
[gmx-users] pdb2gmx with force field option Mark Abraham
[gmx-users] Problem in setting rlist, rcoulomb Mark Abraham
[gmx-users] Re: How to generate GRO and TOP file for Mark Abraham
[gmx-users] Re: Re: How to generate GRO and TOP file for Mark Abraham
[gmx-users] water in protein itp file Mark Abraham
[gmx-users] water in protein itp file Mark Abraham
[gmx-users] error says "segnentation fault" Mark Abraham
[gmx-users] water in protein itp file Mark Abraham
[gmx-users] how to simulate at a specific dielectric constant Mark Abraham
[gmx-users] Fwd: please guide me Mark Abraham
[gmx-users] Re: please guide me Mark Abraham
[gmx-users] Residue 'FE' not found in residue topology database Mark Abraham
[gmx-users] implicit water model Mark Abraham
[gmx-users] simulations of crystal cell possible? Mark Abraham
[gmx-users] simulations of crystal cell possible? Mark Abraham
[gmx-users] Energy Minimization with Lipid Bilayer Mark Abraham
[gmx-users] Energy Minimization with Lipid Bilayer Mark Abraham
[gmx-users]how to add harmonic restrain on backbone residue? Mark Abraham
[gmx-users] How to define the direaction of AFM pulling? Mark Abraham
[gmx-users] OPLS for a single zwitterionic residue Mark Abraham
[gmx-users] ElecStatic for two residues and mdrun rerun issues Mark Abraham
[gmx-users] Energy Minimization with Lipid Bilayer Mark Abraham
[gmx-users] Energy Minimization with Lipid Bilayer Mark Abraham
[gmx-users] Re: constraints problem Mark Abraham
[gmx-users] Installing GROMACS Mark Abraham
[gmx-users] Energy Minimization with Lipid Bilayer Mark Abraham
[gmx-users] Simulation in vaccum Mark Abraham
[gmx-users] ElecStatic for two residues and mdrun rerun issues Mark Abraham
[gmx-users] To Mark: cg in vaccum Mark Abraham
[gmx-users] how to add potassium ions correctly? Mark Abraham
[gmx-users] [Fwd: gromacs] Mark Abraham
[gmx-users] charges in polymer Mark Abraham
[gmx-users] Script for coverting ITP and gro file to Autodock pdbqs Mark Abraham
[gmx-users] How to assigne different initial velocities to different groups? Mark Abraham
[gmx-users] Fatal error:;Too many LINCS warnings (10716) Mark Abraham
[gmx-users] Partial charge distribution for metal ligating atoms Mark Abraham
[gmx-users] Partial charge distribution for metal ligating atoms Mark Abraham
[gmx-users] number of solvent molecule Mark Abraham
[gmx-users] indexing atoms Mark Abraham
[gmx-users] AMBER atom type for Hydroxamate moeity Mark Abraham
[gmx-users] Fatal error: moleculetype DPC is redefined. Mark Abraham
[gmx-users] GROMACS & Speed Omololu Akin-Ojo
[gmx-users] GROMACS & Speed Omololu Akin-Ojo
[gmx-users] help on g_cluster transitions Caterina Arcangeli
[gmx-users] help on g_cluster transitions Caterina Arcangeli
[gmx-users] Replica exchange and freeze groups? Marc Baaden
[gmx-users] RE. pdb2gmx with force field option (Mohamed Osman) Kia Balali-Mood
[gmx-users] Understanding the output of g_rmsf Keith Ball
[gmx-users] question about energy fluctuation Qiao Baofu
[gmx-users] question about energy fluctuation Qiao Baofu
[gmx-users] question about energy fluctuation Qiao Baofu
[gmx-users] calculating dielectric constant Qiao Baofu
[gmx-users] calculating dielectric constant Qiao Baofu
[gmx-users] how to simulate at a specific dielectric constant Qiao Baofu
[gmx-users] how to simulate at a specific dielectric constant Qiao Baofu
[gmx-users] radial distribution function Qiao Baofu
[gmx-users] How to get a equilibriumed system effectively Qiao Baofu
[gmx-users] no add extra atoms at N and C terms Giacomo Bastianelli
[gmx-users] protonated cys -S Giacomo Bastianelli
[gmx-users] protonated cys -S Giacomo Bastianelli
[gmx-users] protonated cys -S Giacomo Bastianelli
[gmx-users] nstxout and cluster Giacomo Bastianelli
[gmx-users] select few residue to create traj file Giacomo Bastianelli
[gmx-users] QMMM gromacs/CPMD Pradip K Biswas
[gmx-users] Two unsubmitted typos in CPMD-3.11.1 for QM/MM with Gromacs Pradip K Biswas
[gmx-users] Re: Fw: gmx-3.3.1_cpmd-3.11.1 with mpirun Pradip K Biswas
[gmx-users] Re: Gromacs/CPMD QM/MM example Pradip K Biswas
[gmx-users] Fw: Gromacs-3.3.1 configure error in Linux with lam mpi Pradip K Biswas
[gmx-users] QMMM: correspondence-problem Pradip K Biswas
[gmx-users] Official charmm support Pär Bjelkmar
[gmx-users] Molecular volume Mohan Boggara
[gmx-users] Re: Molecular volume Mohan Boggara
[gmx-users] Re: How to generate GRO and TOP file for Mohan Boggara
[gmx-users] Re: query TFE gro and itp file Mohan Boggara
[gmx-users] Re: Re: How to generate GRO and TOP file for Mohan Boggara
[gmx-users] Re: defining new residues? Michael Brunsteiner
[gmx-users] Using a different potential function Daniel Cheong
[gmx-users] Using a different potential function Daniel Cheong
[gmx-users] QMMM gromacs/CPMD Loison Claire
[gmx-users] electron density .dat file Jian Dai
[gmx-users] Protein Simulations using gromacs Komath Damodaran
[gmx-users] pull code, constraint force Chinmay Das
[gmx-users] Creation of an index file with seperate lipid leaflets Alan Dodd
[gmx-users] Creation of an index file with seperate lipid leaflets Alan Dodd
[gmx-users] Creation of an index file with seperate lipid leaflets Alan Dodd
[gmx-users] pdb2gmx and protein DNA complexes Debojyoti Dutta
[gmx-users] Residue 'FE' not found in residue topology database E.Elavazhagan
[gmx-users] Fatal error:;Too many LINCS warnings (10716) E.Elavazhagan
[gmx-users] problem in reading parallel mdrun outputGeneralized born Semen Esilevsky
[gmx-users] Generalized born parameters Semen Esilevsky
[gmx-users] Generalized born parameters Semen Esilevsky
[gmx-users] Generalized born parameters Semen Esilevsky
[gmx-users] Installation of GROMACS Ansgar Esztermann
[gmx-users] invalid order of directive moleule type Anton Feenstra
[gmx-users] MD prot-ligand literature Narcis Fernandez-Fuentes
[gmx-users] RESP fitting using MOPAC Ran Friedman
[gmx-users] nstxout and cluster Ran Friedman
[gmx-users] OPLS for a single zwitterionic residue Ran Friedman
[gmx-users] help on g_cluster transitions Ran Friedman
[gmx-users] Generalized born parameters Ran Friedman
[gmx-users] Generalized born parameters Ran Friedman
[gmx-users] Creation of an index file with seperate lipid leaflets Patrick Fuchs
[gmx-users] Pdb for urea crystal Sivashangari Gnanasambandam
[gmx-users] Pdb for urea crystal Sivashangari Gnanasambandam
[gmx-users] Strange problem with simple FEP (bug?) Maik Goette
[gmx-users] Strange problem with simple FEP (bug?) Maik Goette
[gmx-users] Strange problem with simple FEP (bug?) Maik Goette
[gmx-users] protonated cys -S Maik Goette
[gmx-users] Partial charge distribution for metal ligating atoms Maik Goette
[gmx-users] AMBER atom type for Hydroxamate moeity Maik Goette
[gmx-users] modeling of polymer(Ni-iso propyl acrilamide) Dmitriy Golubobsky
[gmx-users] charges in polymer Dmitriy Golubobsky
[gmx-users] ffoplsaa.n2t missing file and other problems. Dmitriy Golubobsky
[gmx-users] QMMM gromacs/CPMD Gerrit Groenhof
[gmx-users] g_rdf again Rama Gullapalli
[gmx-users] g_rdf again Rama Gullapalli
[gmx-users] g_rdf Rama Gullapalli
[gmx-users] g_rdf Rama Gullapalli
[gmx-users] calculating energy for more than 256 index groups Florian Haberl
[gmx-users] fatal error in grompp Florian Haberl
[gmx-users] AMBER atom type for Hydroxamate moeity Florian Haberl
[gmx-users] Energy Minimization with Lipid Bilayer Steffen Haerterich
[gmx-users] swig compilation error Martin Höfling
[gmx-users] Re: Molecular volume Martin Höfling
[gmx-users] water overlaps gold bar Martin Höfling
[gmx-users] x2top stalls when generating topology file Bob Johnson
[gmx-users] problem regarding editconf - atommass ARUN KUMAR
[gmx-users] error with mdrun Argyrios Karatrantos
[gmx-users] LJ fluid Argyrios Karatrantos
[gmx-users] implicit water model Argyrios Karatrantos
[gmx-users] problems with barostats-thermostats Argyrios Karatrantos
[gmx-users] fatal error in grompp Argyrios Karatrantos
[gmx-users] Extent of data transfer between nodes Itamar Kass
[gmx-users] conversion gromos gromacs Itamar Kass
[gmx-users] Temperature and pressure coupling in the system with ice/water interface Jun Soo Kim
[gmx-users] Smooth surface Alexei Krukau
[gmx-users] Smooth surface Alexei Krukau
[gmx-users] Smooth surface Alexei Krukau
[gmx-users] Problems Installing on IBM Netfinity 4500R with Redhat 8.0 Carsten Kutzner
[gmx-users] Running GROMACS in parallel Carsten Kutzner
[gmx-users] Installation Problem Carsten Kutzner
[gmx-users] Energy Minimization with Lipid Bilayer Justin Lemkul
[gmx-users] Energy Minimization with Lipid Bilayer Justin Lemkul
[gmx-users] Energy Minimization with Lipid Bilayer Justin Lemkul
[gmx-users] Energy Minimization with Lipid Bilayer Justin Lemkul
[gmx-users] Energy Minimization with Lipid Bilayer Justin Lemkul
[gmx-users] Energy Minimization with Lipid Bilayer Justin Lemkul
[gmx-users] Energy Minimization with Lipid Bilayer Justin Lemkul
[gmx-users] Creation of an index file with seperate lipid leaflets Marc F. Lensink
[gmx-users] Atom q2 not found in rtp database in residue TRP Joern Lenz
[gmx-users] Atom q2 not found in rtp database in residue TRP Joern Lenz
[gmx-users] NPH simulation, constant enthalpy? Adrien Leygue
[gmx-users] How to estimate the reduced unit temperature? DeChang Li
[gmx-users] Forces vector problem Erik Lindahl
[gmx-users] Errors compiling Gromacs 3.2.1 on Mac OS X 10.4.8 (Intel Mac) Erik Lindahl
[gmx-users] warnings in compilation of mdrun innerloops Erik Lindahl
[gmx-users] about the topology file Xiangyang Liu
[gmx-users] about the topology file Xiangyang Liu
[gmx-users] Energy Minimization with Lipid Bilayer Pedro Alexandre Lapido Loureiro
[gmx-users] rhdo box shape changed during simulation Liang Ma
[gmx-users] rhdo box shape changed during simulation Liang Ma
[gmx-users] rhdo box shape changed during simulation Liang Ma
[gmx-users] query Paul van Maaren
[gmx-users] Script for coverting ITP and gro file to Autodock pdbqs Mahnam
[gmx-users] Running GROMACS in parallel Anna Marabotti
[gmx-users] pdb2gmx and protein DNA complexes Erik Marklund
[gmx-users] pdb2gmx and protein DNA complexes Erik Marklund
[gmx-users] nucleic acis simulation Erik Marklund
[gmx-users] g_hbond -contact option Erik Marklund
[gmx-users] g_hbond -contact option Erik Marklund
[gmx-users] Script for atom typing for AMBER convention Erik Marklund
[gmx-users] radial distribution function Erik Marklund
[gmx-users] number of solvent molecule Erik Marklund
[gmx-users] number of solvent molecule Erik Marklund
[gmx-users] number of solvent molecule Erik Marklund
[gmx-users] Creation of an index file with seperate lipid leaflets Jay Mashl
[gmx-users] Creation of an index file with seperate lipid leaflets Jay Mashl
[gmx-users] MD prot-ligand literature David Mobley
[gmx-users] Protein Simulations using gromacs David Mobley
[gmx-users] (dH/dl) calculation David Mobley
[gmx-users] Molecular volume David Mobley
[gmx-users] Re: Molecular volume David Mobley
[gmx-users] Re: Re: (dH/dl) calculation David Mobley
[gmx-users] Strange problem with simple FEP (bug?) David Mobley
[gmx-users] (dH/dl) calculation David Mobley
[gmx-users] about the topology file Moore, Jonathan (J)
[gmx-users] mdrun: broken molecules? Perttu Niemelä
[gmx-users] mdrun: broken molecules? Perttu Niemelä
[gmx-users] mdrun: broken molecules Perttu Niemelä
[gmx-users] OPLS for a single zwitterionic residue David Nutt
[gmx-users] Re: OPLS for a single zwitterionic residue David Nutt
[gmx-users] nucleic acis simulation Miguel Ortiz-Lombardia
[gmx-users] pdb2gmx with force field option Mohamed Osman
[gmx-users] Installation Problem Karthikeyan Pasupathy
[gmx-users] Installation Problem Karthikeyan Pasupathy
[gmx-users] Simulating Polymer in GROMACS Karthikeyan Pasupathy
[gmx-users] radial distribution function Nguyen Hoang Phuong
[gmx-users] Problems Installing on IBM Netfinity 4500R with Redhat 8.0 Arthur Roberts
[gmx-users] Trouble getting Gromacs 3.3.1 to see libgm.so.0 Arthur Roberts
[gmx-users] AMBER atom type for Hydroxamate moeity Nathan C. Rockwell
[gmx-users] energy minimisation in vaccum Lars Schaefer
[gmx-users] Fw: Gromacs-3.3.1 configure error in Linux with lam mpi Christian Seifert
[gmx-users] QMMM: correspondence-problem Christian Seifert
[gmx-users] (dH/dl) calculation Mauricio Sica
[gmx-users] Re: Re: (dH/dl) calculation Mauricio Sica
[gmx-users] Re: gmx-users Digest, Vol 31, Issue 23 Mauricio Sica
[gmx-users] Isovaline vs Valine Alex Simperler
[gmx-users] Isovaline vs Valine Alex Simperler
[gmx-users] rdf David van der Spoel
[gmx-users] calculate number of contacts David van der Spoel
[gmx-users] error with mdrun David van der Spoel
[gmx-users]ngmx not working ... David van der Spoel
[gmx-users] swig compilation error David van der Spoel
[gmx-users] LJ fluid David van der Spoel
[gmx-users] Simulation single unit of a dimer David van der Spoel
[gmx-users] Atom q2 not found in rtp database in residue TRP David van der Spoel
[gmx-users] Smooth surface David van der Spoel
[gmx-users] Using a different potential function David van der Spoel
[gmx-users] GROMACS & Speed David van der Spoel
[gmx-users] Strange problem with simple FEP (bug?) David van der Spoel
[gmx-users] g_rdf David van der Spoel
[gmx-users] question about energy fluctuation David van der Spoel
[gmx-users] NPH simulation, constant enthalpy? David van der Spoel
[gmx-users] question about energy fluctuation David van der Spoel
[gmx-users] protonated cys -S David van der Spoel
[gmx-users] protonated cys -S David van der Spoel
[gmx-users] possible buckingham potenital bug! David van der Spoel
[gmx-users] query David van der Spoel
[gmx-users] Replica exchange and freeze groups? David van der Spoel
[gmx-users] REMD restart: writing 2nd traj part on same local disk David van der Spoel
[gmx-users] calculating dielectric constant David van der Spoel
[gmx-users] Re: query David van der Spoel
[gmx-users] error after mdrun David van der Spoel
[gmx-users] calculating dielectric constant David van der Spoel
[Fwd: Re: [gmx-users] calculating dielectric constant] David van der Spoel
[gmx-users] how to simulate at a specific dielectric constant David van der Spoel
[gmx-users] how to simulate at a specific dielectric constant David van der Spoel
[gmx-users] nstxout and cluster David van der Spoel
[gmx-users] simulations of crystal cell possible? David van der Spoel
[gmx-users] modeling of polymer(Ni-iso propyl acrilamide) David van der Spoel
[gmx-users] Isovaline vs Valine David van der Spoel
[gmx-users] [Fwd: gromacs] David van der Spoel
[gmx-users] How to estimate the reduced unit temperature? David van der Spoel
[gmx-users] reference for urea.itp David van der Spoel
[gmx-users] problems with barostats-thermostats David van der Spoel
[gmx-users] GROMACS Workshop in Finland David van der Spoel
[gmx-users] the segmentation fault for MD with constraints=none! David van der Spoel
[gmx-users] select few residue to create traj file David van der Spoel
[gmx-users] mdrun: broken molecules? David van der Spoel
[gmx-users] electron density .dat file David van der Spoel
[gmx-users] mdrun: broken molecules? David van der Spoel
[gmx-users] How to get a equilibriumed system effectively David van der Spoel
[gmx-users] How to use the B-T potential with Gromacs David van der Spoel
[gmx-users] ffoplsaa.n2t missing file and other problems. David van der Spoel
[gmx-users] Generalized born parameters David van der Spoel
[gmx-users] Generalized born parameters David van der Spoel
[gmx-users] I need 256 lipids ... David van der Spoel
[gmx-users] I need 256 lipids ... David van der Spoel
[gmx-users] What if the atom number exceed 99999 for Gromacs file? Viswanadham Sridhara
[gmx-users] Creation of an index file with seperate lipid leaflets Stéphane Téletchéa
[gmx-users] pdb2gmx with force field option Stéphane Téletchéa
[gmx-users] I need 256 lipids ... Stéphane Téletchéa
[gmx-users] I need 256 lipids ... Stéphane Téletchéa
[gmx-users] I need 256 lipids ... Stéphane Téletchéa
[gmx-users] calculate number of contacts Attilio Vargiu
[gmx-users] Re: Problem in AFM pulling, the parameter unit and direction definition! Emily Walton
[gmx-users] rdf Dallas B. Warren
[gmx-users] Pdb for urea crystal Dallas B. Warren
[gmx-users] invalid order of directive moleule type Dallas B. Warren
[gmx-users] question about energy fluctuation Dallas B. Warren
[gmx-users] water overlaps gold bar Dallas B. Warren
[gmx-users] Pdb for urea crystal Tsjerk Wassenaar
[gmx-users] Problem interprating the results Tsjerk Wassenaar
[gmx-users] Re: from nur Tsjerk Wassenaar
[gmx-users] about the topology file Tsjerk Wassenaar
[gmx-users] about the topology file Tsjerk Wassenaar
[gmx-users] Re: Thanks a million! Tsjerk Wassenaar
[gmx-users] rhdo box shape changed during simulation Tsjerk Wassenaar
[gmx-users] Protein Simulations using gromacs Tsjerk Wassenaar
[gmx-users] rhdo box shape changed during simulation Tsjerk Wassenaar
[gmx-users] Smooth surface Tsjerk Wassenaar
[gmx-users] invalid order of directive moleule type Tsjerk Wassenaar
[gmx-users] Understanding the output of g_rmsf Tsjerk Wassenaar
[gmx-users] How to generate GRO and TOP file for high-number-atom polymer? Tsjerk Wassenaar
[gmx-users] What if the atom number exceed 99999 for Gromacs file? Tsjerk Wassenaar
[gmx-users] no add extra atoms at N and C terms Tsjerk Wassenaar
[gmx-users] Can I delete Mn^2+ ion from a protein molecule and then run MD? Tsjerk Wassenaar
[gmx-users] protonated cys -S Tsjerk Wassenaar
[gmx-users] g_density for a micelle Tsjerk Wassenaar
[gmx-users] query Tsjerk Wassenaar
[gmx-users] g_density for a micelle Tsjerk Wassenaar
[gmx-users] error says "segnentation fault" Tsjerk Wassenaar
[gmx-users] Fwd: please guide me Tsjerk Wassenaar
[gmx-users] Re: please guide me Tsjerk Wassenaar
[gmx-users] Residue 'FE' not found in residue topology database Tsjerk Wassenaar
[gmx-users] fatal error in grompp Tsjerk Wassenaar
[gmx-users] Energy Minimization with Lipid Bilayer Tsjerk Wassenaar
[gmx-users] Energy Minimization with Lipid Bilayer Tsjerk Wassenaar
[gmx-users] Fwd: gromacs Tsjerk Wassenaar
[gmx-users] Inner product for two proteins eignevector trajectory Tsjerk Wassenaar
[gmx-users] Inner product for two proteins eignevector trajectory Tsjerk Wassenaar
[gmx-users] Errors compiling Gromacs 3.2.1 on Mac OS X 10.4.8 (Intel Mac) Chze Ling Wee
[gmx-users] simulations of crystal cell possible? Rongliang Wu
[gmx-users] the segmentation fault for MD with constraints=none! Rongliang Wu
[gmx-users] Forces vector problem Alexander Yakovenko
[gmx-users] Forces vector problem Alexander Yakovenko
[gmx-users] How to generate GRO and TOP file for high-number-atom polymer? WU Yanbin
[gmx-users] What if the atom number exceed 99999 for Gromacs file? WU Yanbin
[gmx-users] no temperature coupling Cherry Y. Yates
[gmx-users] temperature shooting up Cherry Y. Yates
[gmx-users] temperature shooting up Cherry Y. Yates
[gmx-users] g_hbond -contact option Yang Ye
[gmx-users] fudgeQQ (again ...) Lianqing Zheng
[gmx-users] Can I delete Mn^2+ ion from a protein molecule and then run MD? Hu Zhongqiao
[gmx-users] how to add potassium ions correctly? Hu Zhongqiao
[gmx-users] Re: how to add potassium ions correctly? Hu Zhongqiao
[gmx-users] mass-weighting and normal mode analysis Lei Zhou
[gmx-users] (dH/dl) calculation Lei Zhou
[gmx-users] remove center of mass motion Qing Zhu
[gmx-users] Installing GROMACS Mark Zottola
[gmx-users] Installation of GROMACS Mark Zottola
[gmx-users] Problem interprating the results nur avneet
[gmx-users] how to start simulation of a peptide in bilayer nur avneet
[gmx-users] Problem in setting rlist, rcoulomb nur avneet
[gmx-users] error says "segnentation fault" nur avneet
[gmx-users] error after mdrun nur avneet
[gmx-users] how to simulate at a specific dielectric constant nur avneet
[gmx-users] energy minimisation in vaccum nur avneet
[gmx-users] Simulation in vaccum nur avneet
[gmx-users] To Mark: cg in vaccum nur avneet
[gmx-users] thannks Mark nur avneet
[gmx-users] (no subject) hadi behzadi
[gmx-users] g_hbond -contact option andrea carotti
[gmx-users] query chiradip chatterjee
[gmx-users] Re: Re: How to generate GRO and TOP file for chiradip chatterjee
[gmx-users] Re: query chiradip chatterjee
[gmx-users] number of solvent molecule chiradip chatterjee
[gmx-users] number of solvent molecule chiradip chatterjee
[gmx-users] number of solvent molecule chiradip chatterjee
[gmx-users] The ensembles! xue chunyu
[gmx-users] Fatal error: moleculetype DPC is redefined. mario ciappy
[gmx-users] How to define the direaction of AFM pulling? clark
[gmx-users] Problem in AFM pulling, the parameter unit and direction definition! clark
[gmx-users] Re: Problem in AFM pulling, direction and output? clark
[gmx-users] Problem in AFM pulling, on pulling direction and output? clark
[gmx-users] Re: Official charmm support gil claudio
[gmx-users] REMD restart: writing 2nd traj part on same local disk pascal.baillod at epfl.ch
[gmx-users] mdrun: broken molecules kitty ji
[gmx-users] Pdb for urea crystal merc mertens
[gmx-users] invalid order of directive moleule type merc mertens
[gmx-users] Simulation single unit of a dimer raja
[gmx-users] Simulation single unit of a dimer raja
[gmx-users] RESP fitting using MOPAC raja
[gmx-users] RESP fitting using MOPAC raja
[gmx-users] Including water in for restraining raja
[gmx-users] Including water in for restraining raja
[gmx-users] Retaining water in protein chain raja
[gmx-users] water in protein itp file raja
[gmx-users] water in protein itp file raja
[gmx-users] water in protein itp file raja
[gmx-users] water in protein itp file raja
[gmx-users] Including water in for restraining raja
[gmx-users] ElecStatic for two residues and mdrun rerun issues raja
[gmx-users] ElecStatic for two residues and mdrun rerun issues raja
[gmx-users] ElecStatic for two residues and mdrun rerun issues raja
[gmx-users] ElecStatic for two residues and mdrun rerun issues raja
[gmx-users] Script for atom typing for AMBER convention raja
[gmx-users] (no subject) raja
[gmx-users] Script for coverting ITP and gro file to Autodock pdbqs raja
[gmx-users] Partial charge distribution for metal ligating atoms raja
[gmx-users] Partial charge distribution for metal ligating atoms raja
[gmx-users] Partial charge distribution for metal ligating atoms raja
[gmx-users] Partial charge distribution for metal ligating atoms raja
[gmx-users] Inner product for two proteins eignevector trajectory raja
[gmx-users] Inner product for two proteins eignevector trajectory raja
[gmx-users] Inner product for two proteins eignevector trajectory raja
[gmx-users] Script for coverting ITP and gro file to Autodock pdbqs raja
[gmx-users] AMBER atom type for Hydroxamate moeity raja
[gmx-users] AMBER atom type for Hydroxamate moeity raja
[gmx-users] Installation of GROMACS sebastien santini
[gmx-users] Sanity error in cpp while intalling FFTW sharada
[gmx-users]ngmx not working ... sharada
[gmx-users] reference for urea.itp singh
[gmx-users] warnings in compilation of mdrun innerloops singh
[gmx-users] invalid order of directive moleule type harpreet singh
[gmx-users] invalid order of directive moleule type harpreet singh
[gmx-users] Pdb for urea crystal lijo skb
[gmx-users] Gromacs Basics lijo skb
[gmx-users] ?can you kosovar sopjani
[gmx-users] nrexcl and RB dihedrals stelios
[gmx-users] simulations of crystal cell possible? tejender thakur
[gmx-users] indexing atoms toma0052
[gmx-users] g_density for a micelle chris.neale at utoronto.ca
[gmx-users] Including water in for restraining chris.neale at utoronto.ca
[gmx-users] g_density for a micelle chris.neale at utoronto.ca
[gmx-users] g_density for a micelle chris.neale at utoronto.ca
[gmx-users] Including water in for restraining chris.neale at utoronto.ca
[gmx-users] umbrella sampling part of a molecule with constraints=h-bonds chris.neale at utoronto.ca
[gmx-users] gromacs make_hole chris.neale at utoronto.ca
[gmx-users] number of solvent molecule chris.neale at utoronto.ca
[gmx-users] number of solvent molecule chris.neale at utoronto.ca
[gmx-users] possible buckingham potenital bug! wurl
[gmx-users] Re: constraints problem wurl
[gmx-users]how to add harmonic restrain on backbone residue? 陳星男
[gmx-users] How to assigne different initial velocities to different groups? 陳星男

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