October 2008 Archives by author

Messages sorted by: [ thread ] [ subject ] [ date ]
More info on this list...

Starting: Wed Oct 1 01:53:53 CEST 2008
Ending: Fri Oct 31 23:55:54 CET 2008
Messages: 752

[gmx-users] Energy minimising structures containing metal ions david lawson (JIC)
[gmx-users] .pdb to .gro => the atoms are not conneced with VMD ABEL Stephane 175950
[gmx-users] g_bond No distribution... error A.Rzepiela
[gmx-users] table_bonded.xvg A.Rzepiela
[gmx-users] table_bonded.xvg A.Rzepiela
[gmx-users] GROMACS on Bluegene Mark Abraham
[gmx-users] Re: Blue Gene Compile - GROMACS 4 Mark Abraham
[gmx-users] coulombic Mark Abraham
[gmx-users] How do gromacs remove center of mass of a group? Mark Abraham
[gmx-users] modify bondfree.c and recompile Mark Abraham
[gmx-users] How to make a pdb file for methane pair? Mark Abraham
[gmx-users] monomer's conectivity Mark Abraham
[gmx-users] modify bondfree.c and recompile Mark Abraham
[gmx-users] Re: modify bondfree.c and recompile Mark Abraham
[gmx-users] how to use the new potential Mark Abraham
[gmx-users] Is there force field for the heavy ions? Mark Abraham
[gmx-users] monomer's conectivity Mark Abraham
[gmx-users] f(x) g(x) h(x)in the user defined potential functions Mark Abraham
[gmx-users] Unary Diez Operator error while compiling gromacs 4.0 Mark Abraham
[gmx-users] differentiate color of molecules Mark Abraham
[gmx-users] cannot generate .top file Mark Abraham
[gmx-users] Warning with L-BFGS minimization Mark Abraham
[gmx-users] gromacs 3.3.1/4.0 and fftw 3.1.2 Mark Abraham
[gmx-users] f(x) g(x) h(x)in the user defined potential functions Mark Abraham
[gmx-users] The code : from .pdb to .gro Mark Abraham
[gmx-users] Fatal error: Invalid dihedral type 0 Mark Abraham
[gmx-users] mdrun doesn't run in version 4.0 on sgi server Mark Abraham
[gmx-users] Fatal error: Invalid dihedral type 0 Mark Abraham
[gmx-users] tcoupling Mark Abraham
[gmx-users] mdrun doesn't run in version 4.0 on sgi server Mark Abraham
[gmx-users] mdrun doesn't run in version 4.0 on sgi server Mark Abraham
[gmx-users] mdrun doesn't run in version 4.0 on sgi server Mark Abraham
[gmx-users] mdrun doesn't run in version 4.0 on sgi server Mark Abraham
[gmx-users] Adding Na ions to DPPG Mark Abraham
[gmx-users] table command Mark Abraham
[gmx-users] H2O water density = 6.4617 g/l << 1000 g/l Mark Abraham
[gmx-users] mdrun doesn't run in version 4.0 on sgi server Mark Abraham
[gmx-users] table command Mark Abraham
[gmx-users] density graph ( density vs time) Mark Abraham
[gmx-users] cannot generate .top file Mark Abraham
[gmx-users] cannot generate .top file Mark Abraham
[gmx-users] distance restraint Mark Abraham
[gmx-users] Is it the correct label on Y axis ( density graph) Mark Abraham
[gmx-users] Is it the correct label on Y axis ( density graph) Mark Abraham
[gmx-users] do_dssp Mark Abraham
[gmx-users] override dispalying of options Mark Abraham
[gmx-users] Gromacs 4.0 installation problem Mark Abraham
[gmx-users] oplsaa in Gromacs 4.0 Mark Abraham
[gmx-users] mpi- gromacs Mark Abraham
[gmx-users] Fatal error, spc.itp", line 41 Mark Abraham
[gmx-users] The question from the tutorial: Add water spc216.gro Mark Abraham
[gmx-users] do_dssp Mark Abraham
[gmx-users] .gro => atom number Mark Abraham
[gmx-users] Sorry Mark Abraham
[gmx-users] Sorry Mark Abraham
[gmx-users] Unable to view trajectory in pymol or vmd MQO.Carlos Javier Nunez Aguero
[gmx-users] Re: ffamber99 topologies for ligand Alan
[gmx-users] HYP GROMOS Abil Aliev
[gmx-users] HYP GROMOS Abil Aliev
[gmx-users] gmxtest Juliana Angeiras
[gmx-users] gmxtest Juliana Angeiras
[gmx-users] gmxtest Juliana Angeiras
[gmx-users] (no subject) Juliana Angeiras
[gmx-users] gmxtest rb1 Juliana Angeiras
[gmx-users] gmxtest rb1 Juliana Angeiras
[gmx-users] Problems with grompp and posre.itp in gromacs 4.0 Nuno Azoia
[gmx-users] Force constant defined in flexible TIP3P water model Bert
[gmx-users] Re: GMX 4.0 RC2: mdrun writes broken molecules? Bert
[gmx-users] How to make a soft repulsive potential wall Bert
[gmx-users] Walls & user defined potential Bert
[gmx-users] Topology file for fullerene c60 Marine Bozdaganyan
[gmx-users] gromacs 4-rc2 and parallel tempering Carlo Camilloni
[gmx-users] RE: gromacs 4-rc2 and parallel tempering Carlo Camilloni
[gmx-users] Using MPI gromacs with CONDOR Sara Campos
[gmx-users] Problem building a new polymer using pdb2gmx.... Alessandro Casoni
[gmx-users] RE: X2top Vitaly Chaban
[gmx-users] Re: I am not able to write the cyclohexane topology files Vitaly Chaban
[gmx-users] RE: Fatal Error: number of coordinates in coordinate file does not match topology Vitaly Chaban
[gmx-users] position restraint and segmentation fault Vitaly Chaban
[gmx-users] two pdb files Vitaly Chaban
[gmx-users] two pdb files Vitaly Chaban
[gmx-users] two pdb files Vitaly Chaban
[gmx-users] Simulation of a protein confined in a box Suman Chakrabarty
[gmx-users] Opinion: Can position restraining waters increase the speed of the md simulation? Suman Chakrabarty
[gmx-users] How to confine a protein in a box? Suman Chakrabarty
[gmx-users] stochastic dynamics , langevin Suman Chakrabarty
[gmx-users] Gromacs4: minimization hangs Lillian Chong
[gmx-users] Gromacs4: minimization hangs Lillian Chong
[gmx-users] simulation of mixed enantiomers Anthony Costa
[gmx-users] evaporating system Anthony Costa
[gmx-users] evaporating system Anthony Costa
[gmx-users] PCA comparison Ramon Crehuet
[gmx-users] HB lifetime Christopher Daub
Re: [gmx-users] how to use gromacs for steered molecular dynamics(SMD) Nilov Dmitri
[gmx-users] increasing membrane bilayer size Alan Dodd
[gmx-users] simulation of mixed enantiomers Alan Dodd
[gmx-users] a question about template.c Florian Dommert
[gmx-users] g_rdf: "not in list" error John Dowdle
[gmx-users] Error in T-coupling of 2 atoms in T-couplingGroups Chitrita Duttaroy
[gmx-users] Error in T-coupling of 2 atoms in T-couplingGroups Chitrita Duttaroy
[gmx-users] area per lipid in ondulated membranes Rebeca García Fandiño
[gmx-users] g_rotacf Stephanus Fengler
[gmx-users] QMMM - Gaussian source compilation Eudes Fileti
[gmx-users] Octanol Edson Fauth Vargas Filho
[gmx-users] Problem building a new polymer using pdb2gmx.... Alberto Sergio Garay
[gmx-users] Problem building a new polymer using pdb2gmx.... Alberto Sergio Garay
[gmx-users] Problem building a new polymer using pdb2gmx.... Alberto Sergio Garay
[gmx-users] Problem building a new polymer using pdb2gmx .... Alberto Sergio Garay
[gmx-users] Problem building a new polymer using pdb2gmx .... Alberto Sergio Garay
[gmx-users] Problem building a new polymer using pdb2gmx ....(solved) Alberto Sergio Garay
[gmx-users] (no subject) VENKATESH HARIHARAN
[gmx-users] Pull.pdo Columns VENKATESH HARIHARAN
[gmx-users] Converting 2-d molecule to 3-D Florian Haberl
[gmx-users] two pdb files Florian Haberl
[gmx-users] do_dssp Florian Haberl
[gmx-users] Box size Florian Haberl
[gmx-users] Blue Gene Compile - Gromacs 4 Mike Hanby
[gmx-users] Gromacs 4 SRC RPM? Mike Hanby
[gmx-users] Gromacs 4 SRC RPM? Mike Hanby
[gmx-users] applications of principal component analysis Ali Hassanali
[gmx-users] Selecting part of the trajectory He, Yang
[gmx-users] gromacs He, Yang
[gmx-users] gromacs He, Yang
[gmx-users] transfer pdb to gro He, Yang
[gmx-users] transfer pdb to gro He, Yang
[gmx-users] how to define the potential function in the course grain model He, Yang
[gmx-users] coulombic He, Yang
[gmx-users] How can I generate a Input *.gro file of coarse grain model? He, Yang
[gmx-users] modify bondfree.c and recompile He, Yang
[gmx-users] modify bondfree.c and recompile He, Yang
[gmx-users] how to use the new potential He, Yang
[gmx-users] how to use the new potential He, Yang
[gmx-users] f(x) g(x) h(x)in the user defined potential functions He, Yang
[gmx-users] f(x) g(x) h(x)in the user defined potential functions He, Yang
[gmx-users] Fatal error: Invalid dihedral type 0 He, Yang
[gmx-users] Fatal error: Invalid dihedral type 0 He, Yang
[gmx-users] Fatal error: Invalid dihedral type 0 He, Yang
[gmx-users] table command He, Yang
[gmx-users] table command He, Yang
[gmx-users] table_bonded.xvg He, Yang
[gmx-users] table use He, Yang
[gmx-users] Possible bug in parallelization, PME or load-balancing on Gromacs 4.0_rc1 ?? Berk Hess
[gmx-users] Possible bug in parallelization, PME or load-balancing on Gromacs 4.0_rc1 ?? Berk Hess
[gmx-users] Possible bug in parallelization, PME or load-balancing on Gromacs 4.0_rc1 ?? Berk Hess
[gmx-users] Possible bug in parallelization, PME or load-balancing on Gromacs 4.0_rc1 ?? Berk Hess
[gmx-users] Improving scaling - Gromacs 4.0 RC2 Berk Hess
[gmx-users] Improving scaling - Gromacs 4.0 RC2 Berk Hess
[gmx-users] Improving scaling - Gromacs 4.0 RC2 Berk Hess
[gmx-users] posres problem in 4.0_rc2. Bug in grompp? Berk Hess
[gmx-users] posres problem in 4.0_rc2. Bug in grompp? Berk Hess
[gmx-users] Heat Flux and Lambda Berk Hess
[gmx-users] Checkpointing: Status in current CVS version? Berk Hess
[gmx-users] Binary compatibility Gromacs 3.x <-> 4.0 Berk Hess
[gmx-users] gromacs 4-rc2 and parallel tempering Berk Hess
[gmx-users] Gromacs 3.3.1. and 3.3.3 Berk Hess
[gmx-users] steady Berk Hess
[gmx-users] Unexplained crashes with Gromacs-4.0 Berk Hess
[gmx-users] Unable to view trajectory in pymol or vmd Berk Hess
[gmx-users] Unexplained crashes with Gromacs-4.0 Berk Hess
[gmx-users] Mistake in manpage/manual? Berk Hess
[gmx-users] Gromacs 4.0 fortran compilation problem solved Berk Hess
[gmx-users] Hamiltonian replica exchange Berk Hess
[gmx-users] Unexplained crashes with Gromacs-4.0 Berk Hess
[gmx-users] Unexplained crashes with Gromacs-4.0 Berk Hess
[gmx-users] Error"Box was shifted at least 10 times. Please see log-file" Berk Hess
[gmx-users] What is the block size in the -ee option of g_analyze Berk Hess
[gmx-users] how to set pull code in gmx 4 Berk Hess
[gmx-users] how to set pull code in gmx 4 Berk Hess
[gmx-users] How to make a soft repulsive potential wall Berk Hess
[gmx-users] Walls & user defined potential Berk Hess
[gmx-users] Re: modify bondfree.c and recompile Berk Hess
[gmx-users] Smallest allowed cell size Berk Hess
[gmx-users] PCA comparison Berk Hess
[gmx-users] stochastic dynamics , langevin Berk Hess
[gmx-users] PCA comparison Berk Hess
[gmx-users] stochastic dynamics , langevin Berk Hess
[gmx-users] Warning with L-BFGS minimization Berk Hess
[gmx-users] table_bonded.xvg Berk Hess
[gmx-users] table use Berk Hess
[gmx-users] 4fs timestep in gromacs 4.0 Berk Hess
[gmx-users] tables.xvg warning - error Berk Hess
[gmx-users] 4fs timestep in gromacs 4.0 Berk Hess
[gmx-users] pull_pbcatom1 and pull code in gromacs 4 Berk Hess
[gmx-users] DFLEXIBLE parameter Berk Hess
[gmx-users] Re: Finding centroid for a bunch of residues Michael Hirtz
[gmx-users] Installation on iMAC Kwee Hong
[gmx-users] cannot generate .top file Kwee Hong
[gmx-users] cannot generate .top file Kwee Hong
[gmx-users] cannot generate .top file Kwee Hong
[gmx-users] Re: implicit solvent in gromacs 4.0? Matthew Hoopes
[gmx-users] Re: Simulation of a protein confined in a box Matthew Hoopes
[gmx-users] Smallest allowed cell size Matthew Hoopes
[gmx-users] how to use the new potential Matthew Hoopes
[gmx-users] stochastic dynamics , langevin Matthew Hoopes
[gmx-users] posres problem in 4.0_rc2. Bug in grompp? Jochen Hub
[gmx-users] I am not able to write the cyclohexane topology files Jochen Hub
[gmx-users] How to confine a protein in a box? Jochen Hub
[gmx-users] trjconv in Parallel run Jochen Hub
[gmx-users] range of gen_seed Jochen Hub
[gmx-users] spliting clusters.pdb Jochen Hub
[gmx-users] Warning with L-BFGS minimization Jochen Hub
[gmx-users] Warning with L-BFGS minimization Jochen Hub
[gmx-users]Simulated annealing Jochen Hub
[gmx-users] empty velocity *.xvg file from g_traj Jochen Hub
[gmx-users] density graph ( density vs time) Jochen Hub
[gmx-users] density graph ( density vs time) Jochen Hub
[gmx-users] Is it the correct label on Y axis ( density graph) Jochen Hub
[gmx-users] Is it the correct label on Y axis ( density graph) Jochen Hub
[gmx-users] Warning with L-BFGS minimization Jochen Hub
[gmx-users] Checkpointing: Status in current CVS version? Martin Höfling
[gmx-users] Checkpointing: Status in current CVS version? Martin Höfling
[gmx-users] how to use gromacs for steered molecular dynamics(SMD) Martin Höfling
[gmx-users] Option -shuffle, -sort, -np missing in grompp in version 4.0? Martin Höfling
[gmx-users] Cannot link gmx4.0.1 to openmpi Martin Höfling
[gmx-users] mdrun doesn't run in version 4.0 on sgi server Martin Höfling
[gmx-users] distance restraint Pathumwadee Intharathep
[gmx-users] G_Cluster Questions Anthony Ivetac
[gmx-users]Simulated annealing JMandumpal
[gmx-users]Simulated annealing JMandumpal
[gmx-users] Box exploding with freeze groups Robert Johnson
[gmx-users] g_rotacf Daniel K
[gmx-users] g_rotacf Daniel K
[gmx-users] nematic phase disappears with reducing the time step Argyrios Karatrantos
[gmx-users] X2top Morteza Khabiri
[gmx-users] x2top Morteza Khabiri
[gmx-users] how long it take to run do_dssp Morteza Khabiri
[gmx-users] do_dssp Morteza Khabiri
[gmx-users] do_dssp Morteza Khabiri
[gmx-users] do_dssp Morteza Khabiri
[gmx-users] Uniform neutralizing plasma for Particle Mesh Ewald (PME) instead of counterions Himanshu Khandelia
[gmx-users] GROMACS performance on 10 GBit/s or 20Gbit/s infiniband Himanshu Khandelia
[gmx-users] What is the block size in the -ee option of g_analyze Himanshu Khandelia
[gmx-users] Finding centroid for a bunch of residues Steven Kirk
[gmx-users] Charge groups, PME and ions Andreas Kring
[gmx-users] Charge groups, PME and ions [SOLVED] Andreas Kring
[gmx-users] Adding Na ions to DPPG Kukol, Andreas
[gmx-users] Improving scaling - Gromacs 4.0 RC2 Carsten Kutzner
[gmx-users] mdrun doesn't run in version 4.0 on sgi server Carsten Kutzner
[gmx-users] g_clustsize error Alif M Latif
[gmx-users] g_clustsize error Alif M Latif
[gmx-users] Runtime CPU capabilities detection Jussi Lehtola
[gmx-users] Binary compatibility Gromacs 3.x <-> 4.0 Jussi Lehtola
[gmx-users] Binary compatibility Gromacs 3.x <-> 4.0 Jussi Lehtola
[gmx-users] Binary compatibility Gromacs 3.x <-> 4.0 Jussi Lehtola
[gmx-users] Fedora port of Gromacs available Jussi Lehtola
[gmx-users] Fedora port of Gromacs available Jussi Lehtola
[gmx-users] Gromacs 4 SRC RPM? Jussi Lehtola
[gmx-users] Docking using MDS Justin A. Lemkul
[gmx-users] Docking using MDS Justin A. Lemkul
[gmx-users] Improving scaling - Gromacs 4.0 RC2 Justin A. Lemkul
[gmx-users] Error in T-coupling of 2 atoms in T-couplingGroups Justin A. Lemkul
[gmx-users] error NH2 in C terminal Justin A. Lemkul
[gmx-users] Improving scaling - Gromacs 4.0 RC2 Justin A. Lemkul
[gmx-users] Improving scaling - Gromacs 4.0 RC2 Justin A. Lemkul
[gmx-users] Error in T-coupling of 2 atoms in T-couplingGroups Justin A. Lemkul
[gmx-users] different g_hbond result for two run Justin A. Lemkul
[gmx-users] The Warning: you should increase table-extension in your mdp file Justin A. Lemkul
[gmx-users] tip3p water model Justin A. Lemkul
[gmx-users] tip3p water model Justin A. Lemkul
[gmx-users] Re: gmx-users Digest, Vol 54, Issue 15 Justin A. Lemkul
[gmx-users] dmso Justin A. Lemkul
[gmx-users] PR after minimisation and PR of missing residues? Justin A. Lemkul
[gmx-users] GMX 4.0 RC2: mdrun writes broken molecules? Justin A. Lemkul
[gmx-users] MD => system exploding Justin A. Lemkul
[gmx-users] .pdb to .gro => the atoms are not conneced with VMD Justin A. Lemkul
[gmx-users] GMX 4.0 RC2: mdrun writes broken molecules? Justin A. Lemkul
[gmx-users] some questions about gromacs Justin A. Lemkul
[gmx-users] steady Justin A. Lemkul
[gmx-users] Finding centroid for a bunch of residues Justin A. Lemkul
[gmx-users] Re:gmx-users Digest, Vol 54, Issue 23 Justin A. Lemkul
[gmx-users] setting constraints to incomplete protein structures Justin A. Lemkul
[gmx-users] steady Justin A. Lemkul
[gmx-users] Finding centroid for a bunch of residues Justin A. Lemkul
[gmx-users] steady Justin A. Lemkul
[gmx-users] trjconv - converting trajectory into a pdb Justin A. Lemkul
[gmx-users] trjcat Justin A. Lemkul
[gmx-users] Problems installing GMX 4.0 RC4 Justin A. Lemkul
[gmx-users] Problems installing GMX 4.0 RC4 Justin A. Lemkul
[gmx-users] Problems installing GMX 4.0 RC4 Justin A. Lemkul
[gmx-users] Problems installing GMX 4.0 RC4 Justin A. Lemkul
[gmx-users] steady Justin A. Lemkul
[gmx-users] steady Justin A. Lemkul
[gmx-users] Problems installing GMX 4.0 RC4 Justin A. Lemkul
[gmx-users] Installation on iMAC Justin A. Lemkul
[gmx-users] Continuing a crashed run when running simulation in parts Justin A. Lemkul
[gmx-users] Running MD only for selected part of molecule Justin A. Lemkul
[gmx-users] Running MD only for selected part of molecule Justin A. Lemkul
[gmx-users] Converting 2-d molecule to 3-D Justin A. Lemkul
[gmx-users] Running MD only for selected part of molecule Justin A. Lemkul
[gmx-users] Running MD only for selected part of molecule Justin A. Lemkul
[gmx-users] simulation of mixed enantiomers Justin A. Lemkul
[gmx-users] Simulation of a protein confined in a box Justin A. Lemkul
[gmx-users] Running MD only for selected part of molecule Justin A. Lemkul
[gmx-users] equilibtarion peiods for position restrain Justin A. Lemkul
[gmx-users] Unexplained crashes with Gromacs-4.0 Justin A. Lemkul
[gmx-users] Unexplained crashes with Gromacs-4.0 Justin A. Lemkul
[gmx-users] Running MD only for selected part of molecule Justin A. Lemkul
[gmx-users] Unexplained crashes with Gromacs-4.0 Justin A. Lemkul
[gmx-users] Running MD only for selected part of molecule Justin A. Lemkul
[gmx-users] gromacs Justin A. Lemkul
[gmx-users] gromacs Justin A. Lemkul
[gmx-users] gromacs Justin A. Lemkul
[gmx-users] density graph Justin A. Lemkul
[gmx-users] Running MD only for selected part of molecule Justin A. Lemkul
[gmx-users] g_lie + running MDS for a ligand only Justin A. Lemkul
[gmx-users] two pdb files Justin A. Lemkul
[gmx-users] two pdb files Justin A. Lemkul
[gmx-users] A matter on outputting trajectory of gromacs 4.0 Justin A. Lemkul
[gmx-users] transfer pdb to gro Justin A. Lemkul
[gmx-users] transfer pdb to gro Justin A. Lemkul
[gmx-users] transfer pdb to gro Justin A. Lemkul
[gmx-users] Unexplained crashes with Gromacs-4.0 Justin A. Lemkul
[gmx-users] transfer pdb to gro Justin A. Lemkul
[gmx-users] transfer pdb to gro Justin A. Lemkul
[gmx-users] transfer pdb to gro Justin A. Lemkul
[gmx-users] trjconv in Parallel run Justin A. Lemkul
[gmx-users] Error"Box was shifted at least 10 times. Please see log-file" Justin A. Lemkul
[gmx-users] Running MD only for selected part of molecule Justin A. Lemkul
[gmx-users] Error"Box was shifted at least 10 times. Please see log-file" Justin A. Lemkul
[gmx-users] How can I generate a Input *.gro file of coarse grain model? Justin A. Lemkul
[gmx-users] rmsd calculation of helix only Justin A. Lemkul
[gmx-users] loop movement X simulation time Justin A. Lemkul
[gmx-users] How to make a pdb file for methane pair? Justin A. Lemkul
[gmx-users] spliting clusters.pdb Justin A. Lemkul
[gmx-users] spliting clusters.pdb Justin A. Lemkul
[gmx-users] How to make a pdb file for methane pair? Justin A. Lemkul
[gmx-users] monomer's conectivity Justin A. Lemkul
[gmx-users] I want to write the acetaldehyde topology files Justin A. Lemkul
[gmx-users] atoms not part of any of the T-coupling groups Justin A. Lemkul
[gmx-users] How to assign/make ionion bonds ? Justin A. Lemkul
[gmx-users] The structure property Justin A. Lemkul
[gmx-users] atoms not part of any of the T-coupling groups Justin A. Lemkul
[gmx-users] tcoupling Justin A. Lemkul
[gmx-users] tcoupling error Justin A. Lemkul
[gmx-users] tcoupling Justin A. Lemkul
[gmx-users] splitting a trajectory according to atoms using trjconv Justin A. Lemkul
[gmx-users] Adding Na ions to DPPG Justin A. Lemkul
[gmx-users] Adding Na ions to DPPG Justin A. Lemkul
[gmx-users] Adding Na ions to DPPG Justin A. Lemkul
[gmx-users] Adding Na ions to DPPG Justin A. Lemkul
[gmx-users] trjcat Justin A. Lemkul
[gmx-users] Dihedral not counted? Justin A. Lemkul
[gmx-users] Dihedral not counted? Justin A. Lemkul
[gmx-users] Dihedral not counted? Justin A. Lemkul
[gmx-users] Double vs. Charged Single bonded Oxygen in GROMOS96.1 Justin A. Lemkul
[gmx-users] trjcat Justin A. Lemkul
[gmx-users] topology file for methane. Justin A. Lemkul
[gmx-users] Double vs. Charged Single bonded Oxygen in GROMOS96.1 Justin A. Lemkul
[gmx-users] topology file for methane. Justin A. Lemkul
[gmx-users] how to set up a rigid system Justin A. Lemkul
[gmx-users] dielectric coffiecient Justin A. Lemkul
[gmx-users] density graph ( density vs time) Justin A. Lemkul
[gmx-users] density graph ( density vs time) Justin A. Lemkul
[gmx-users] Re: density graph ( density vs time) Justin A. Lemkul
[gmx-users] n terminal Justin A. Lemkul
[gmx-users] override dispalying of options Justin A. Lemkul
[gmx-users] 1-4 interaction problem with a Thr Justin A. Lemkul
[gmx-users] Re: H2O water density = 6.4617 g/l << 1000 g/l Justin A. Lemkul
[gmx-users] Fatal error, spc.itp", line 41 Justin A. Lemkul
[gmx-users] tip3p.gro Justin A. Lemkul
[gmx-users] Gromacs 4.0 installation problem Justin A. Lemkul
[gmx-users] Re: gmx-users Digest, Vol 54, Issue 138 Justin A. Lemkul
[gmx-users] WARNING 1 [file aminoacids.dat, line 1] Justin A. Lemkul
[gmx-users] .gro => atom number Justin A. Lemkul
[gmx-users] spc.itp:HEAVY_H Justin A. Lemkul
[gmx-users] ions.itp => no BR- ion defined (FF_Gromos 96) Justin A. Lemkul
[gmx-users] g_density? Justin A. Lemkul
[gmx-users] g_density? Justin A. Lemkul
[gmx-users] area per lipid in ondulated membranes Marc F. Lensink
[gmx-users] override dispalying of options Marc F. Lensink
[gmx-users] Citing the most recent version of GROMACS Michael Lerner
[gmx-users] The Warning: you should increase table-extension in your mdp file Chih-Ying Lin
[gmx-users] .pdb to .gro => the atoms are not conneced with VMD Chih-Ying Lin
[gmx-users] MD => system exploding Chih-Ying Lin
[gmx-users] .pdb to .gro => the atoms are not conneced with VMD Chih-Ying Lin
[gmx-users] How to assign/make ionion bonds ? Chih-Ying Lin
[gmx-users] The structure property Chih-Ying Lin
[gmx-users] The code : from .pdb to .gro Chih-Ying Lin
[gmx-users] H2O water density = 6.4617 g/l << 1000 g/l Chih-Ying Lin
[gmx-users] Re: H2O water density = 6.4617 g/l << 1000 g/l Chih-Ying Lin
[gmx-users] Fatal error, spc.itp", line 41 Chih-Ying Lin
[gmx-users] tip3p.gro Chih-Ying Lin
[gmx-users] Fatal error, spc.itp", line 41 Chih-Ying Lin
[gmx-users] mpi- gromacs Chih-Ying Lin
[gmx-users] The question from the tutorial: Add water spc216.gro Chih-Ying Lin
[gmx-users] WARNING 1 [file aminoacids.dat, line 1] Chih-Ying Lin
[gmx-users] WARNING 1 [file aminoacids.dat, line 1] Chih-Ying Lin
[gmx-users] The non-protein system => .mdp file ? Chih-Ying Lin
[gmx-users] .gro => atom number Chih-Ying Lin
[gmx-users] Sorry Chih-Ying Lin
[gmx-users] spc.itp:HEAVY_H Chih-Ying Lin
[gmx-users] ions.itp => no BR- ion defined (FF_Gromos 96) Chih-Ying Lin
[gmx-users] GROMACS performance on 10 GBit/s or 20Gbit/s infiniband Erik Lindahl
[gmx-users] Final (?) release candidate (4) before Gromacs-4.0 Erik Lindahl
[gmx-users] Problems installing GMX 4.0 RC4 Erik Lindahl
[gmx-users] Problems installing GMX 4.0 RC4 Erik Lindahl
[gmx-users] Problems installing GMX 4.0 RC4 Erik Lindahl
[gmx-users] Open position: Researcher / "Gromacs czar" (up to 5yrs) Erik Lindahl
[gmx-users] Is the new version of Gromacs going to be able to do implicit water md? Erik Lindahl
[gmx-users] Announcing: Gromacs-4.0 Erik Lindahl
[gmx-users] Installation on iMAC Erik Lindahl
[gmx-users] Continuing a crashed run when running simulation in parts Erik Lindahl
[gmx-users] Running MD only for selected part of molecule Erik Lindahl
[gmx-users] Last chance to report bugs if you want them fixed in 4.0.1 :-) Erik Lindahl
[gmx-users] a question about template.c LuLanyuan
[gmx-users] a question about template.c LuLanyuan
[gmx-users] a question about template.c LuLanyuan
[gmx-users] amber and vsites Erik Marklund
[gmx-users] HB lifetime Omer Markovitch
[gmx-users] Hydrogen Bond Lifetime Omer Markovitch
[gmx-users] trjconv - converting trajectory into a pdb Omer Markovitch
[gmx-users] Simulation of a protein confined in a box Omer Markovitch
[gmx-users] Simulation of a protein confined in a box Omer Markovitch
[gmx-users] Simulation of a protein confined in a box Omer Markovitch
[gmx-users] range of gen_seed Omer Markovitch
[gmx-users] stochastic dynamics , langevin Omer Markovitch
[gmx-users] stochastic dynamics , langevin Omer Markovitch
[gmx-users] problem running gromacs job Sonia Martinez
[gmx-users] off topic: graduate school opportunity David Mobley
[gmx-users] charge changes in free energy calculations David Mobley
[gmx-users] Preparing polystyrene Andrea Muntean
[gmx-users] .tdb entries for polystyrene (or other linear polymer) Andrea Muntean
[gmx-users] monomer's conectivity Andrea Muntean
[gmx-users] monomer's conectivity Andrea Muntean
[gmx-users] monomer's conectivity Andrea Muntean
[gmx-users] monomer's conectivity Andrea Muntean
[gmx-users] Dihedral not counted? Andrea Muntean
[gmx-users] Dihedral not counted? Andrea Muntean
[gmx-users] Dihedral not counted? Andrea Muntean
[gmx-users] Dihedral not counted? Andrea Muntean
[gmx-users] dihedrals again Andrea Muntean
[gmx-users] Re: dihedrals again Andrea Muntean
[gmx-users] Box size Andrea Muntean
[gmx-users] spliting clusters.pdb Abu Naser
[gmx-users] spliting clusters.pdb Abu Naser
[gmx-users] 4fs timestep in gromacs 4.0 Chris Neale
[gmx-users] pull_pbcatom1 and pull code in gromacs 4 Chris Neale
[gmx-users] Box exploding with freeze groups Chris Neale
[gmx-users] g_hbond, residue selection and boundary conditions Nicolas
[gmx-users] a question about template.c Nicolas
[gmx-users] gromacs 3.3.1/4.0 and fftw 3.1.2 Nicolas
[gmx-users] dmso Sang-Min Park
[gmx-users] DMSO_rigid_or_flex Sang-Min Park
[gmx-users] rot_correlation Xavier Periole
[gmx-users] how long it take to run do_dssp Xavier Periole
[gmx-users] trjcat Xavier Periole
[gmx-users] Simulation of a protein confined in a box Xavier Periole
[gmx-users] evaporating system Xavier Periole
[gmx-users] evaporating system Xavier Periole
[gmx-users] g_rotacf Xavier Periole
[gmx-users] Does gromacs simulate rotation correctly? Xavier Periole
[gmx-users] Pr reach and not reach to equilibria Xavier Periole
[gmx-users]Simulated annealing Xavier Periole
[gmx-users] Gromacs 4.0 installation problem Chavatte Philippe
[gmx-users] editconf subroutine Maria Ratajczak
[gmx-users] topolbuild 1.2, gromacs topology builder extended to include gromacs united atoms force fields Bruce D. Ray
[gmx-users] Gromacs 4.0 and threads Ricardo Rios
[gmx-users] Is the new version of Gromacs going to be able to do implicit water md? Arthur Roberts
[gmx-users] Opinion: Can position restraining waters increase the speed of the md simulation? Arthur Roberts
[gmx-users] Using MPI gromacs with CONDOR Arthur Roberts
[gmx-users] Does gromacs simulate rotation correctly? Arthur Roberts
[gmx-users] Is there a way to measure the shortest distance between two groups of atoms? Arthur Roberts
[gmx-users] loop movement X simulation time Josmar R. da Rocha
[gmx-users] (no subject) Joaquim Rui Rodrigues
[gmx-users] 1-4 interaction problem with a Thr Aline Rossi
[gmx-users] 1-4 interaction problem with a Thr Aline Rossi
[gmx-users] Fatal Error: number of coordinates in coordinate file does not match topology Chitrita Dutta Roy
[gmx-users] Unexplained crashes with Gromacs-4.0 Till Rudack
[gmx-users] Pull.pdo Columns Thomas Schlesier
[gmx-users] Mistake in manpage/manual? Christian Seifert
[gmx-users] splitting a trajectory according to atoms using trjconv Inon Sharony
[gmx-users] empty velocity *.xvg file from g_traj Inon Sharony
[gmx-users] override dispalying of options Inon Sharony
[gmx-users] Heat Flux and Lambda Andy Shelley
[gmx-users] Heat Flux and Lambda Andy Shelley
[gmx-users] Setting constant velocity Andy Shelley
[gmx-users] atoms not part of any of the T-coupling groups Andy Shelley
[gmx-users] Using pull code to simulate slab flow Andy Shelley
[gmx-users] Support of Saddle Point Calculations Jack Shultz
[gmx-users] Support of Saddle Point Calculations Jack Shultz
[gmx-users] Simulation of a protein confined in a box Lee Soin
[gmx-users] Simulation of a protein confined in a box Lee Soin
[gmx-users] Simulation of a protein confined in a box Lee Soin
[gmx-users] Simulation of a protein confined in a box Lee Soin
[gmx-users] How to confine a protein in a box? Lee Soin
[gmx-users] Simulation of a protein confined in a box Lee Soin
[gmx-users] Option -shuffle, -sort, -np missing in grompp in version 4.0? Lee Soin
[gmx-users] How to confine a protein in a box? Lee Soin
[gmx-users] mdrun doesn't run in version 4.0 on sgi server Lee Soin
[gmx-users] mdrun doesn't run in version 4.0 on sgi server Lee Soin
[gmx-users] mdrun doesn't run in version 4.0 on sgi server Lee Soin
[gmx-users] mdrun doesn't run in version 4.0 on sgi server Lee Soin
[gmx-users] mdrun doesn't run in version 4.0 on sgi server Lee Soin
[gmx-users] Runtime CPU capabilities detection David van der Spoel
[gmx-users] Possible bug in parallelization, PME or load-balancing on Gromacs 4.0_rc1 ?? David van der Spoel
[gmx-users] Improving scaling - Gromacs 4.0 RC2 David van der Spoel
[gmx-users] X2top David van der Spoel
[gmx-users] x2top David van der Spoel
[gmx-users] HB lifetime David van der Spoel
[gmx-users] Heat Flux and Lambda David van der Spoel
[gmx-users] Heat Flux and Lambda David van der Spoel
[gmx-users] Force constant defined in flexible TIP3P water model David van der Spoel
[gmx-users] (no subject) David van der Spoel
[gmx-users] Citing the most recent version of GROMACS David van der Spoel
[gmx-users] g_clustsize error David van der Spoel
[gmx-users] I am not able to write the cyclohexane topology files David van der Spoel
[gmx-users] Binary compatibility Gromacs 3.x <-> 4.0 David van der Spoel
[gmx-users] Binary compatibility Gromacs 3.x <-> 4.0 David van der Spoel
[gmx-users] Charge groups, PME and ions David van der Spoel
[gmx-users] Problems installing GMX 4.0 RC4 David van der Spoel
[gmx-users] Problems installing GMX 4.0 RC4 David van der Spoel
[gmx-users] Re:Protein coming out of the box David van der Spoel
[gmx-users] Option -shuffle, -sort, -np missing in grompp in version 4.0? David van der Spoel
[gmx-users] About the use of Gromacs as polymeric membranes simulator David van der Spoel
[gmx-users] gmxtest David van der Spoel
[gmx-users] Unable to view trajectory in pymol or vmd David van der Spoel
[gmx-users] Unable to view trajectory in pymol or vmd David van der Spoel
[gmx-users] Unexplained crashes with Gromacs-4.0 David van der Spoel
[gmx-users] Octanol David van der Spoel
[gmx-users] editconf/genbox problem in Gromacs 4.0 David van der Spoel
[gmx-users] Hamiltonian replica exchange David van der Spoel
[gmx-users] gmxtest rb1 David van der Spoel
[gmx-users] A matter on outputting trajectory of gromacs 4.0 David van der Spoel
[gmx-users] Problem building a new polymer using pdb2gmx.... David van der Spoel
[gmx-users] Problem building a new polymer using pdb2gmx.... David van der Spoel
[gmx-users] gromacs-4.0 error in grompp David van der Spoel
[gmx-users] Problem building a new polymer using pdb2gmx.... David van der Spoel
[gmx-users] Gromacs4: minimization hangs David van der Spoel
[gmx-users] Gromacs4: minimization hangs David van der Spoel
[gmx-users] implicit solvent in gromacs 4.0? David van der Spoel
[gmx-users] Problem building a new polymer using pdb2gmx .... David van der Spoel
[gmx-users] Problem building a new polymer using pdb2gmx .... David van der Spoel
[gmx-users] Gromacs 4.0 and threads David van der Spoel
[gmx-users] Double precision gives infinite force while single doesn't David van der Spoel
[gmx-users] Problem building a new polymer using pdb2gmx ....(solved) David van der Spoel
[gmx-users] HYP GROMOS David van der Spoel
[gmx-users] Support of Saddle Point Calculations David van der Spoel
[gmx-users] Re: How do gromacs remove center of mass of a group? David van der Spoel
[gmx-users] g_bond No distribution... error David van der Spoel
[gmx-users] modify bondfree.c and recompile David van der Spoel
[gmx-users] loop movement X simulation time David van der Spoel
[gmx-users] Warning with L-BFGS minimization David van der Spoel
[gmx-users] [Fwd: Problem in running energy minimization in gromacs] David van der Spoel
[gmx-users] Possible bug in parallelization, PME or load-balancing on Gromacs 4.0_rc1 ?? Bjørn Steen Sæthre
[gmx-users] some questions about gromacs #NGUYEN CONG TRI#
[gmx-users] Selecting part of the trajectory #NGUYEN CONG TRI#
[gmx-users] Selecting part of the trajectory #NGUYEN CONG TRI#
[gmx-users] (no subject) Sunil Thapa
[gmx-users] (no subject) Sunil Thapa
[gmx-users] segmentation fault after first header line is printed Shan-ho Tsai
[gmx-users] parallel run-more than one node / ci range checking error even applying the patch / parallel runs Claus Valka
[gmx-users] gromacs-4.0 error in grompp Claus Valka
[gmx-users] tables.xvg warning - error Claus Valka
[gmx-users] gromacs-4.0 error in grompp Claus Valka
[gmx-users] I am not able to write the cyclohexane topology files Jinyao Wang
[gmx-users] I want to write the acetaldehyde topology files Jinyao Wang
[gmx-users] how to set up a rigid system Jinyao Wang
[gmx-users] g_hbond, residue selection and boundary conditions Tsjerk Wassenaar
[gmx-users] least squares fit Tsjerk Wassenaar
[gmx-users] GMX 4.0 RC2: mdrun writes broken molecules? Tsjerk Wassenaar
[gmx-users] g_rmsf over time windows Tsjerk Wassenaar
[gmx-users] g_rmsf over time windows Tsjerk Wassenaar
[gmx-users] editconf subroutine Tsjerk Wassenaar
[gmx-users] Gromacs 3.3.1. and 3.3.3 Tsjerk Wassenaar
[gmx-users] Gromacs 3.3.1. and 3.3.3 Tsjerk Wassenaar
[gmx-users] Opinion: Can position restraining waters increase the speed of the md simulation? Tsjerk Wassenaar
[gmx-users] protein coming out of the box Tsjerk Wassenaar
[gmx-users] Re: Protein coming out of the box Tsjerk Wassenaar
[gmx-users] Fatal Error: number of coordinates in coordinate file does not match topology Tsjerk Wassenaar
[gmx-users] backup .xtc and .trr Tsjerk Wassenaar
[gmx-users] Fwd: gromacs Tsjerk Wassenaar
[gmx-users] two pdb files Tsjerk Wassenaar
[gmx-users] How can I generate a Input *.gro file of coarse grain model? Tsjerk Wassenaar
[gmx-users] Warning with L-BFGS minimization Tsjerk Wassenaar
[gmx-users] The structure property Tsjerk Wassenaar
[gmx-users] tcoupling Tsjerk Wassenaar
[gmx-users] override dispalying of options Tsjerk Wassenaar
[gmx-users] (no subject) Tsjerk Wassenaar
[gmx-users] Fwd: The question from the tutorial: Add water spc216.gro Tsjerk Wassenaar
[gmx-users] Fwd: The question from the tutorial: protein non-protein in .mdp file Tsjerk Wassenaar
[gmx-users] Re: gmx-users Digest, Vol 54, Issue 138 Tsjerk Wassenaar
[gmx-users] WARNING 1 [file aminoacids.dat, line 1] Tsjerk Wassenaar
[gmx-users] Adding Na ions to DPPG Peyman Yamin
[gmx-users] Adding Na ions to DPPG Peyman Yamin
[gmx-users] Adding Na ions to DPPG Peyman Yamin
[gmx-users] Adding Na ions to DPPG Peyman Yamin
[gmx-users] Adding Na ions to DPPG Peyman Yamin
[gmx-users] Adding Na ions to DPPG Peyman Yamin
[gmx-users] Double vs. Charged Single bonded Oxygen in GROMOS96.1 Peyman Yamin
[gmx-users] Double vs. Charged Single bonded Oxygen in GROMOS96.1 Peyman Yamin
[gmx-users] how to set pull code in gmx 4 Li Yang
[gmx-users] how to set pull code in gmx 4 Li Yang
[gmx-users] Selecting part of the trajectory Yang Ye
[gmx-users] About the example case "A toy peptide in water" and other protein case (CG martini force field ) Yang Ye
[gmx-users] mpi- gromacs Yang Ye
[gmx-users] Adding Na ions to DPPG Myunggi Yi
[gmx-users] Disulfide bond in Martini Coarse Grain Myunggi Yi
[gmx-users] About the use of Gromacs as polymeric membranes simulator Inigo Garcia Yoldi
[gmx-users] Double precision gives infinite force while single doesn't Alexey Zeifman
[gmx-users] Fw: Amber to OPLS Alexey Zeifman
[gmx-users] Fw: Normal mode analysis Alexey Zeifman
[gmx-users] Howto output from bondfree.c Jian Zou
[gmx-users] modify bondfree.c and recompile Jian Zou
[gmx-users] Re: modify bondfree.c and recompile Jian Zou
[gmx-users] m) Re: modify bondfree.c and recompile Jian Zou
[gmx-users] atom name in pdb converted by editconf (gmx4) Jian Zou
[gmx-users] A matter on outputting trajectory of gromacs 4.0 G.H. Zuo
[gmx-users] A matter on outputting trajectory of gromacs 4.0 G.H. Zuo
[gmx-users] A matter on outputting trajectory of gromacs 4.0 G.H. Zuo
[gmx-users] Is there force field for the heavy ions? G.H. Zuo
[gmx-users] nanoparticle-protein simulation jahanshah ashkani
[gmx-users] Re:Error in T-coupling of 2 atoms in T-couplingGroups sudheer babu
[gmx-users] tip3p water model sudheer babu
[gmx-users] Re: gmx-users Digest, Vol 54, Issue 15 sudheer babu
[gmx-users] Re:Protein coming out of the box sudheer babu
[gmx-users] Re: Protein coming out of the box sudheer babu
[gmx-users] Energy minimisation sudheer babu
[gmx-users] trjconv in Parallel run sudheer babu
[gmx-users] Fwd: force field for boron-nitride nanotube jj beh
[gmx-users] Cannot link gmx4.0.1 to openmpi rversace at ccny.cuny.edu
[gmx-users] range of gen_seed sarbani chattopadhyay
[gmx-users] some questions about gromacs dcip1101
[gmx-users] questions about using GROMACS dcip1101
[gmx-users] Re:gmx-users Digest, Vol 54, Issue 23 dcip1101
[gmx-users] (no subject) ilhan favela
[gmx-users] periodic boundary conditions in g_rdf ilhan favela
[gmx-users] charge changes in free energy calculations friendli
[gmx-users] oplsaa in Gromacs 4.0 friendli
[gmx-users] atoms not part of any of the T-coupling groups garry
[gmx-users] atoms not part of any of the T-coupling groups garry
[gmx-users] Re: QMMM - Gaussian source compilation (Eudes Fileti) ggroenh
[gmx-users] equilibtarion peiods for position restrain hazizian
[gmx-users] equilibtarion peiods for position restrain hazizian
[gmx-users] Pr reach and not reach to equilibria hazizian
[gmx-users] g_energy hhhh huan
[gmx-users] backup .xtc and .trr hhhh huan
[gmx-users] density graph hhhh huan
[gmx-users] density graph hhhh huan
[gmx-users] density graph 2 hhhh huan
[gmx-users] workshop hhhh huan
[gmx-users] differentiate color of molecules hhhh huan
[gmx-users] density graph ( density vs time) hhhh huan
[gmx-users] density graph ( density vs time) hhhh huan
[gmx-users] density graph ( density vs time) hhhh huan
[gmx-users] Is it the correct label on Y axis ( density graph) hhhh huan
[gmx-users] DFLEXIBLE parameter hhhh huan
[gmx-users] PCA comparison rcsqtc at iiqab.csic.es
[gmx-users] error NH2 in C terminal shahrbanoo karbalaee
[gmx-users] steady shahrbanoo karbalaee
[gmx-users] steady shahrbanoo karbalaee
[gmx-users] steady shahrbanoo karbalaee
[gmx-users] steady shahrbanoo karbalaee
[gmx-users] steady shahrbanoo karbalaee
[gmx-users] steady shahrbanoo karbalaee
[gmx-users] tcoupling shahrbanoo karbalaee
[gmx-users] tcoupling error shahrbanoo karbalaee
[gmx-users] tcoupling shahrbanoo karbalaee
[gmx-users] dielectric coffiecient shahrbanoo karbalaee
[gmx-users] n terminal shahrbanoo karbalaee
[gmx-users] how to use gromacs for steered molecular dynamics(SMD) huifang liu
[gmx-users] g_rmsf over time windows giordano mancini
[gmx-users] g_rmsf over time windows giordano mancini
[gmx-users] g_rmsf over time windows giordano mancini
[gmx-users] Hamiltonian replica exchange marcos
[gmx-users] Hamiltonian replica exchange marcos
[gmx-users] Re: gmx-users Digest, Vol 54, Issue 83 servaas michielssens
[gmx-users] PR after minimisation and PR of missing residues? minnale
[gmx-users] personal com(Gromacs, v-3.3.1) and Cluster(Gromacs, v-3.3.3)? minnale
[gmx-users] Gromacs 3.3.1. and 3.3.3 minnale
[gmx-users] RMSD minnale
[gmx-users] Is there any realation between structure and RMSD? minnale
[gmx-users] g_density? minnale
[gmx-users] g_density? minnale
[gmx-users] implicit solvent in gromacs 4.0? jagannath mondal
[gmx-users] Re: gmx-users Digest, Vol 54, Issue 138 supti mukherjee
[gmx-users] increasing membrane bilayer size shozeb.haider at pharmacy.ac.uk
[gmx-users] editconf/genbox problem in Gromacs 4.0 mldaniel at pnhs.purdue.edu
[gmx-users] How to make a pdb file for methane pair? xianghong qi
[gmx-users] How to make a pdb file for methane pair? xianghong qi
[gmx-users] How to make a pdb file for methane pair? xianghong qi
[gmx-users] How to make a pdb file for methane pair? xianghong qi
[gmx-users] topology file for methane. xianghong qi
[gmx-users] topology file for methane. xianghong qi
[gmx-users] one question about g_rdf under version 3.3.3 qiaobf
[gmx-users] Question about g_rdf under Version 3.3.3: qiaobf
[gmx-users] rot_correlation rams rams
[gmx-users] least squares fit rams rams
[gmx-users] trjcat rams rams
[gmx-users] trjcat rams rams
[gmx-users] rot_correlation rams rams
[gmx-users] trjcat rams rams
[gmx-users] trjcat rams rams
[gmx-users] How do gromacs remove center of mass of a group? Jiang ran
[gmx-users] evaporating system Jiang ran
[gmx-users] Re: gmx-users Digest, Vol 54, Issue 1 Ragnarok sdf
[gmx-users] ffamber99 topologies for ligand Ragnarok sdf
[gmx-users] Ac-CoA gromacs parameters suhaib sh
[gmx-users] protein coming out of the box ravi sharma
[gmx-users] Re: Protein coming out of the box ravi sharma
[gmx-users] rmsd calculation of helix only ravi sharma
[gmx-users] Docking using MDS vivek sharma
[gmx-users] different g_hbond result for two run vivek sharma
[gmx-users] Finding centroid for a bunch of residues vivek sharma
[gmx-users] Re: Finding centroid for a bunch of residues vivek sharma
[gmx-users] Re: Finding centroid for a bunch of residues vivek sharma
[gmx-users] setting constraints to incomplete protein structures vivek sharma
[gmx-users] Finding centroid for a bunch of residues vivek sharma
[gmx-users] setting constraints to incomplete protein structures vivek sharma
[gmx-users] Continuing a crashed run when running simulation in parts vivek sharma
[gmx-users] Running MD only for selected part of molecule vivek sharma
[gmx-users] Running MD only for selected part of molecule vivek sharma
[gmx-users] Converting 2-d molecule to 3-D vivek sharma
[gmx-users] Running MD only for selected part of molecule vivek sharma
[gmx-users] Running MD only for selected part of molecule vivek sharma
[gmx-users] Running MD only for selected part of molecule vivek sharma
[gmx-users] Unable to view trajectory in pymol or vmd vivek sharma
[gmx-users] Unable to view trajectory in pymol or vmd vivek sharma
[gmx-users] Running MD only for selected part of molecule vivek sharma
[gmx-users] Running MD only for selected part of molecule vivek sharma
[gmx-users] g_lie + running MDS for a ligand only vivek sharma
[gmx-users] Running MD only for selected part of molecule vivek sharma
[gmx-users] Running MD only for selected part of molecule vivek sharma
[gmx-users] Error"Box was shifted at least 10 times. Please see log-file" vivek sharma
[gmx-users] Error"Box was shifted at least 10 times. Please see log-file" vivek sharma
[gmx-users] Re: .pdb to .gro => the atoms are not conneced with sobereva
[gmx-users] Re: Finding centroid for a bunch of residues sobereva
[gmx-users] Finding centroid for a bunch of residues sobereva
[gmx-users] Converting 2-d molecule to 3-D andrea spitaleri
[gmx-users] How can I generate a Input *.gro file of coarse grain model? s4026869 at student.uq.edu.au
[gmx-users] (no subject) cecilia.rosso at unito.it
[gmx-users] problem with demo tutorial cecilia.rosso at unito.it
[gmx-users] Unary Diez Operator error while compiling gromacs 4.0 chris.neale at utoronto.ca
[gmx-users] gromacs 3.3.1/4.0 and fftw 3.1.2 chris.neale at utoronto.ca
[gmx-users] Is there a way to measure the shortest distance between two groups of atoms? chris.neale at utoronto.ca
[gmx-users] gromacs 3.3.1/4.0 and fftw 3.1.2 chris.neale at utoronto.ca
[gmx-users] 4fs timestep in gromacs 4.0 chris.neale at utoronto.ca
[gmx-users] The non-protein system => .mdp file ? chris.neale at utoronto.ca
[gmx-users] WARNING 1 [file aminoacids.dat, line 1] chris.neale at utoronto.ca
[gmx-users] DFLEXIBLE parameter chris.neale at utoronto.ca
[gmx-users] About the example case "A toy peptide in water" and other protein case (CG martini force field ) wang
[gmx-users] About the example case "A toy peptide in water" and other protein case (CG martini force field ) wang
[gmx-users] About the example case "A toy peptide in water" and other protein case (CG martini force field ) wang
[gmx-users] PCA-how much of the structure to include? patrick wintrode
[gmx-users] How can I generate a Input *.gro file of coarse grain model? xuji
[gmx-users] RE: How can I generate a Input *.gro file of coarse grain(xuji) xuji
[gmx-users] setting constraints to incomplete protein structures wk yeo
[gmx-users] setting constraints to incomplete protein structures wk yeo
[gmx-users] How to restrain/constrain the center of mass of a protein? zcwang
[gmx-users] How do gromacs remove center of mass of a group? zcwang
[gmx-users] Re: How do gromacs remove center of mass of a group? zcwang
[gmx-users] Re: How do gromacs remove center of mass of a group? zcwang
[gmx-users] Running MD only for selected part of molecule Samuel Coulbourn Flores 花山

Last message date: Fri Oct 31 23:55:54 CET 2008
Archived on: Thu Nov 14 12:05:25 CET 2013

Messages sorted by: [ thread ] [ subject ] [ date ]
More info on this list...

This archive was generated by Pipermail 0.09 (Mailman edition).