January 2013 Archives by author

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Starting: Tue Jan 1 00:15:11 CET 2013
Ending: Thu Jan 31 23:18:00 CET 2013
Messages: 840

[gmx-users] Compute the end to end distance distribution for surfactant ABEL Stephane 175950
[gmx-users] Reducing trr storage volume Mark Abraham
[gmx-users] Gromacs-4.6-beta3 compile warnings intel-suite 2011 and 2013 Mark Abraham
[gmx-users] meta-dynamics in gromacs-4.6 Mark Abraham
[gmx-users] >60% slowdown with GPU / verlet and sd integrator Mark Abraham
[gmx-users] GROMACS 4.6 release is ready! Mark Abraham
[gmx-users] Parallelization scheme and terminology help Mark Abraham
[gmx-users] Re: gromacs 4.6 GB/SA problem and poor performance Mark Abraham
[gmx-users] Re: Temperature coupling problem: reference T is different to given T in mdp file Mark Abraham
[gmx-users] clusterization in dihedral space Mark Abraham
[gmx-users] Buckingham potential Mark Abraham
[gmx-users] Problem with gromacs-4.6 compilation on Debian Mark Abraham
[gmx-users] Estimation of the trajectory sampling from Covariance analysis Mark Abraham
[gmx-users] Problems with g_anaeig Mark Abraham
[gmx-users] Problems with g_anaeig Mark Abraham
[gmx-users] Charge on the protein Mark Abraham
[gmx-users] Inquiry about a completely user defined force field Mark Abraham
[gmx-users] Fatal error: Number of atoms in Topology is not the same as in Trajectory Mark Abraham
[gmx-users] Fatal error: Could not find frame with time Mark Abraham
[gmx-users] Gromacs 4.6 compilation with Open64 Mark Abraham
[gmx-users] question re; building Gromacs 4.6 Mark Abraham
[gmx-users] Multiplicity of a dihedral Mark Abraham
[gmx-users] how to indicate solvent flexibility? Albert
[gmx-users] g_select error Albert
[gmx-users] how to indicate solvent flexibility? Albert
[gmx-users] how to indicate solvent flexibility? Albert
[gmx-users] GROMACS 4.6 release is ready! Albert
[gmx-users] question about fftw3 in gromacs 4.6 installation Albert
[gmx-users] conversion of Gromacs trajectories (rhombic dodecahedric), and topologies to Amber format Albert
[gmx-users] question about fftw3 in gromacs 4.6 installation Albert
[gmx-users] how can I make statics for Z-axis? Albert
[gmx-users] how can I make statics for Z-axis? Albert
[gmx-users] make_ndx error Albert
[gmx-users] make_ndx error Albert
[gmx-users] make_ndx error Albert
[gmx-users] make_ndx error Albert
[gmx-users] Buckingham potential Ali Alizadeh
[gmx-users] C36 parameters for POPG Shima Arasteh
[gmx-users] LINCS WARNING - Protein-Membrane-system Shima Arasteh
[gmx-users] LINCS WARNING - Protein-Membrane-system Shima Arasteh
[gmx-users] Index file Shima Arasteh
[gmx-users] LINCS WARNING - Protein-Membrane-system Shima Arasteh
[gmx-users] LINCS WARNING - Protein-Membrane-system Shima Arasteh
[gmx-users] Amidated C-terminal Shima Arasteh
[gmx-users] Amidated C-terminal Shima Arasteh
Fw: [gmx-users] Amidated C-terminal Shima Arasteh
Fw: [gmx-users] Amidated C-terminal Shima Arasteh
Fw: [gmx-users] Amidated C-terminal Shima Arasteh
[gmx-users] Reducing trr storage volume Shima Arasteh
[gmx-users] Fatal error: Number of atoms in Topology is not the same as in Trajectory Shima Arasteh
[gmx-users] Fatal error: Number of atoms in Topology is not the same as in Trajectory Shima Arasteh
[gmx-users] Fatal error: Number of atoms in Topology is not the same as in Trajectory Shima Arasteh
[gmx-users] npt equilibrium Shima Arasteh
[gmx-users] npt equilibrium Shima Arasteh
[gmx-users] npt equilibrium Shima Arasteh
[gmx-users] RMSD Shima Arasteh
[gmx-users] RMSD Shima Arasteh
[gmx-users] RMSD Shima Arasteh
[gmx-users] RMSD Shima Arasteh
[gmx-users] Fatal error: Number of atoms in Topology is not the same as in Trajectory Shima Arasteh
[gmx-users] Protein in vacum Shima Arasteh
[gmx-users] Protein in vacum Shima Arasteh
[gmx-users] Protein in vacum Shima Arasteh
[gmx-users] Re: Protein in vacum Shima Arasteh
[gmx-users] Fatal error: Number of atoms in Topology is not the same as in Trajectory Shima Arasteh
[gmx-users] Fatal error: Number of atoms in Topology is not the same as in Trajectory Shima Arasteh
[gmx-users] error with indexfile Awasthi, Neha
[gmx-users] Anomaly in Temperature Behavior S. Alireza B
[gmx-users] energy-mimisation-problem SANTU BISWAS
[gmx-users] Re: gmx-users Digest, Vol 105, Issue 43 SANTU BISWAS
[gmx-users] energy-minimisation problem SANTU BISWAS
[gmx-users] inquiring for solving trjconv problems Mehdi Bagherpour
[gmx-users] inquiring for solving trjconv problems Mehdi Bagherpour
[gmx-users] inquiring for solving trjconv problems Mehdi Bagherpour
[gmx-users] inquiring for solving trjconv problems Mehdi Bagherpour
[gmx-users] inquiring for solving trjconv problems Mehdi Bagherpour
[gmx-users] inquiring for solving trjconv problems Mehdi Bagherpour
[gmx-users] hi Kowsar Bagherzadeh
[gmx-users] Anomaly in Temperature Behavior S. Alireza Bagherzadeh
[gmx-users] Re: Anomaly in Temperature Behavior S. Alireza Bagherzadeh
[gmx-users] Inquiry about a completely user defined force field S. Alireza Bagherzadeh
[gmx-users] Re: Inquiry about a completely user defined force field S. Alireza Bagherzadeh
[gmx-users] "residuetype.dat" file missing Emanuel Birru
[gmx-users] how to install ngmx Emanuel Birru
[gmx-users] making .top file of new LJ in Water Emanuel Birru
[gmx-users] REG: grompp comment Emanuel Birru
[gmx-users] re: .HTP FILE Subramaniam Boopathi
[gmx-users] RE: missing atom Subramaniam Boopathi
[gmx-users] REG: grompp comment Subramaniam Boopathi
[gmx-users] how to indicate solvent flexibility? Leandro Bortot
[gmx-users] hybrid solvent model Leandro Bortot
[gmx-users] RMSD Leandro Bortot
[gmx-users] Analysing of the trajectory using editconf Sebastian Breuers
[gmx-users] Gromacs-4.6-beta3 compile warnings intel-suite 2011 and 2013 Richard Broadbent
[gmx-users] Gromacs-4.6-beta3 compile warnings intel-suite 2011 and 2013 Richard Broadbent
[gmx-users] >60% slowdown with GPU / verlet and sd integrator Floris Buelens
[gmx-users] dodecahedron box Turgay Cakmak
[gmx-users] Re: meta-dynamics in gromacs-4.6 Carlo Camilloni
[gmx-users] Minimization problem Elton Carvalho
[gmx-users] Minimization problem Elton Carvalho
[gmx-users] Full Hessian matrix in readable format Elton Carvalho
[gmx-users] Gromacs + Mopac error Javier Cerezo
[gmx-users] Gromacs + Mopac error Javier Cerezo
FW: [gmx-users] Gromacs + Mopac error Javier Cerezo
[gmx-users] Gromacs + Mopac error Javier Cerezo
[gmx-users] 1,4-interactions and pairs...again Javier Cerezo
[gmx-users] multiple pdb of same protein complex Javier Cerezo
[gmx-users] Topology file and parameters for ladderanes Dr. Vitaly Chaban
[gmx-users] Gromacs on the HorseShoe Dr. Vitaly Chaban
[gmx-users] Re: Cutoff: PME vs Shift Dr. Vitaly Chaban
[gmx-users] Re: PBC for evaporation of droplets? Dr. Vitaly Chaban
[gmx-users] Re: MD Simulation of Calcium with protein Dr. Vitaly Chaban
[gmx-users] Re: gromacs 4.6 segfault Dr. Vitaly Chaban
[gmx-users] Re: suffice of position restraints Dr. Vitaly Chaban
[gmx-users] Re: gromacs 4.6 segfault Dr. Vitaly Chaban
[gmx-users] Re: gromacs 4.6 segfault Dr. Vitaly Chaban
[gmx-users] Re: parameters for polarized ions Dr. Vitaly Chaban
[gmx-users] Re: cpmd dynamics Dr. Vitaly Chaban
[gmx-users] Re: protein-SWCNT md simulation Dr. Vitaly Chaban
[gmx-users] Re: Protein in vacum Dr. Vitaly Chaban
[gmx-users] Re: Protein in vacum Dr. Vitaly Chaban
[gmx-users] g_energy -nmol Dr. Vitaly Chaban
[gmx-users] Re: temperature steps? Dr. Vitaly Chaban
[gmx-users] question re; building Gromacs 4.6 Susan Chacko
[gmx-users] question re; building Gromacs 4.6 Susan Chacko
[gmx-users] re: .HTP FILE Chandan Choudhury
[gmx-users] verified address blues Kabir Roy Chowdhury
[gmx-users] verified address blues Kabir Roy Chowdhury
[gmx-users] Re: Simulation of 2D lattice model Bogdan Costescu
[gmx-users] Re: Simulation of 2D lattice model Bogdan Costescu
[gmx-users] Re: Simulation of 2D lattice model Bogdan Costescu
[gmx-users] DD cells - regd Bogdan Costescu
[gmx-users] Re: Turn on pdb output after every step Bogdan Costescu
[gmx-users] Re: Simulation of 2D lattice model Bogdan Costescu
[gmx-users] Re: Simulation of 2D lattice model Bogdan Costescu
[gmx-users] Getting the virial for each individual atom. Bogdan Costescu
[gmx-users] problem in distance restraint Masomeh Dehghani
[gmx-users] Minimization problem Marcelo Depolo
[gmx-users] Minimization problem Marcelo Depolo
[gmx-users] Minimization problem Marcelo Depolo
[gmx-users] Minimization problem Marcelo Depolo
[gmx-users] Minimization problem Marcelo Depolo
[gmx-users] RE: gmx-users Digest, Vol 105, Issue 5 Julio Dominguez
AW: [gmx-users] How do forces from PME get calculated? Florian Dommert
[gmx-users] Visualize Protein ligand complex after simulation Sainitin Donakonda
[gmx-users] How to choose appropriate size for a sliding average for smoothing distances between molecule types Anna Duncan
[gmx-users] Could not find force field in current directory Valentina Erastova
[gmx-users] Could not find force field in current directory Valentina Erastova
[gmx-users] Could not find force field in current directory Valentina Erastova
[gmx-users] Could not find force field in current directory Valentina Erastova
[gmx-users] Could not find force field in current directory Valentina Erastova
[gmx-users] Could not find force field in current directory Valentina Erastova
[gmx-users] BCAM Internship Position Announcement Bruno Escribano
[gmx-users] Steepest Descents converged to machine precision in 7559 steps, but did not reach the requested Fmax < 100. Ewaru
[gmx-users] Bus error (core dumped) Ewaru
[gmx-users] g_x2top is missing bonds FX
[gmx-users] g_x2top is missing bonds FX
[gmx-users] g_x2top is missing bonds FX
[gmx-users] g_x2top is missing bonds FX
[gmx-users] gcpr tutorial Najmeh Fani
[gmx-users] gromacs demo Felipe Pineda, PhD
[gmx-users] activation energy Felipe Pineda, PhD
[gmx-users] activation energy Felipe Pineda, PhD
[gmx-users] Run long-time MD process Felipe Pineda, PhD
[gmx-users] Temperature coupling problem: reference T is different to given T in mdp file Andrey Frolov
[gmx-users] Re: Temperature coupling problem: reference T is different to given T in mdp file Andrey Frolov
[gmx-users] Re: Temperature coupling problem: reference T is different to given T in mdp file Andrey Frolov
[gmx-users] Re: Temperature coupling problem: reference T is different to given T in mdp file Andrey Frolov
[gmx-users] Re: Anomaly in Temperature Behavior Andrey Frolov
[gmx-users] Re: Anomaly in Temperature Behavior Andrey Frolov
[gmx-users] (no subject) ANINDITA GAYEN
[gmx-users] Exclusions and pairs Ignacio Fernández Galván
[gmx-users] Query on generate velocities and gen_temp in mdp files for REMD simulations Neha Gandhi
[gmx-users] about g_hbond Miguel Ángel Mompeán García
[gmx-users] about g_hbond Miguel Ángel Mompeán García
[gmx-users] about g_hbond Miguel Ángel Mompeán García
[gmx-users] make a movie from vmd Nur Syafiqah Abdul Ghani
[gmx-users] >60% slowdown with GPU / verlet and sd integrator Berk Hess
[gmx-users] >60% slowdown with GPU / verlet and sd integrator Berk Hess
[gmx-users] >60% slowdown with GPU / verlet and sd integrator Berk Hess
[gmx-users] Getting the virial for each individual atom. Berk Hess
[gmx-users] switching and shifting in GMX 4.6 on GPUs Berk Hess
[gmx-users] switching and shifting in GMX 4.6 on GPUs Berk Hess
[gmx-users] Re: On the choosing of GPU for MD runs Berk Hess
[gmx-users] editconf not centering, and it is cutting off my molecule Xu Dong Huang
[gmx-users] genbox -nmol, atoms removed Xu Dong Huang
[gmx-users] genbox -nmol, atoms removed Xu Dong Huang
[gmx-users] Linear CG beads, grompp doesn't work Xu Dong Huang
[gmx-users] Linear CG beads, grompp doesn't work Xu Dong Huang
[gmx-users] Linear CG beads, grompp doesn't work Xu Dong Huang
[gmx-users] MPI segmentation Fault Xu Dong Huang
[gmx-users] MPI segmentation Fault Xu Dong Huang
[gmx-users] MPI segmentation Fault Xu Dong Huang
[gmx-users] MPI segmentation Fault Xu Dong Huang
[gmx-users] MPI segmentation Fault Xu Dong Huang
[gmx-users] Unusual processing time Xu Dong Huang
[gmx-users] Unusual processing time Xu Dong Huang
[gmx-users] Unusual processing time Xu Dong Huang
[gmx-users] after NVT run, molecule becomes dispersed/ loose Xu Dong Huang
[gmx-users] after NVT run, molecule becomes dispersed/ loose Xu Dong Huang
[gmx-users] after NVT run, molecule becomes dispersed/ loose Xu Dong Huang
[gmx-users] after NVT run, molecule becomes dispersed/ loose Xu Dong Huang
[gmx-users] g_gyrate Xu Dong Huang
[gmx-users] g_gyrate Xu Dong Huang
[gmx-users] I can't figure out what is wrong with my .gro Xu Dong Huang
[gmx-users] I can't figure out what is wrong with my .gro Xu Dong Huang
[gmx-users] I can't figure out what is wrong with my .gro Xu Dong Huang
[gmx-users] I can't figure out what is wrong with my .gro Xu Dong Huang
[gmx-users] I can't figure out what is wrong with my .gro Xu Dong Huang
[gmx-users] I can't figure out what is wrong with my .gro Xu Dong Huang
[gmx-users] I can't figure out what is wrong with my .gro Xu Dong Huang
[gmx-users] EM error Xu Dong Huang
[gmx-users] EM error Xu Dong Huang
[gmx-users] EM error Xu Dong Huang
[gmx-users] Extending NPT run Xu Dong Huang
[gmx-users] Extending NPT run Xu Dong Huang
[gmx-users] Extending NPT run Xu Dong Huang
[gmx-users] Problem with gromacs-4.6 compilation on Debian Christoph Junghans
[gmx-users] Problem with gromacs-4.6 compilation on Debian Christoph Junghans
[gmx-users] Problem with gromacs-4.6 compilation on Debian Christoph Junghans
[gmx-users] Heme group with CHARMM27 FF Arvind Kannan
[gmx-users] another qm/mm interface (using ase) Markus Kaukonen
[gmx-users] Fwd: REgarding for the disulphide bond Sathish Kumar
[gmx-users] npt equilibrium Peter Lai
[gmx-users] The number of lipids Peter Lai
[gmx-users] choice of the hydrogen name added thanks to .hdb file ? Landraille
[gmx-users] 27th Molecular Modelling Workshop 2013 Feb., 25th-27th in Erlangen, Germany Harald Lanig
[gmx-users] conversion of Gromacs trajectories (rhombic dodecahedric) and topologies to Amber format Daniel Larsson
[gmx-users] Generation of 1-4 nonbonded parameters for CHARMMff Jong Wha Lee
[gmx-users] Multiplicity of a dihedral Jong Wha Lee
[gmx-users] gmxcheck and GROMOS96 bonds Reid Van Lehn
[gmx-users] gmxcheck and GROMOS96 bonds Reid Van Lehn
[gmx-users] editconf not centering, and it is cutting off my molecule Justin Lemkul
[gmx-users] genbox -nmol, atoms removed Justin Lemkul
[gmx-users] LINCS WARNING - Protein-Membrane-system Justin Lemkul
[gmx-users] LINCS WARNING - Protein-Membrane-system Justin Lemkul
[gmx-users] LINCS WARNING - Protein-Membrane-system Justin Lemkul
[gmx-users] GB parameter(s) missing or negative but they aint missing nor negative Justin Lemkul
[gmx-users] secondary structure analyze Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] secondary structure analyze Justin Lemkul
[gmx-users] Linear CG beads, grompp doesn't work Justin Lemkul
[gmx-users] Linear CG beads, grompp doesn't work Justin Lemkul
[gmx-users] Linear CG beads, grompp doesn't work Justin Lemkul
[gmx-users] Umbrella sampling - regd Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] genbox did not run? Justin Lemkul
[gmx-users] dodecahedron box Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] grompp error Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] Amidated C-terminal Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] MPI segmentation Fault Justin Lemkul
[gmx-users] MPI segmentation Fault Justin Lemkul
Fw: [gmx-users] Amidated C-terminal Justin Lemkul
Fw: [gmx-users] Amidated C-terminal Justin Lemkul
[gmx-users] gromacs demo Justin Lemkul
[gmx-users] trjconv - more than one box Justin Lemkul
[gmx-users] Adding manual LJ interaction value in charmm27? Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] Re: g_saltbr not include side chains of GLU and ASP?? Justin Lemkul
[gmx-users] coordinates obtained from the Automated Topology Builder Justin Lemkul
[gmx-users] problem by start with grompp Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] problem by start with grompp Justin Lemkul
[gmx-users] gromacs demo Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] Question about gold-S simulation Justin Lemkul
[gmx-users] Unusual processing time Justin Lemkul
[gmx-users] Unusual processing time Justin Lemkul
[gmx-users] error with indexfile Justin Lemkul
[gmx-users] error with indexfile Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] Charmm units in Gmx Justin Lemkul
[gmx-users] Reducing trr storage volume Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] Fatal error: Number of atoms in Topology is not the same as in Trajectory Justin Lemkul
[gmx-users] number of helical residue Justin Lemkul
[gmx-users] gold-protein simulation Justin Lemkul
[gmx-users] Fwd: Large pressure fluctuation Justin Lemkul
[gmx-users] after NVT run, molecule becomes dispersed/ loose Justin Lemkul
[gmx-users] after NVT run, molecule becomes dispersed/ loose Justin Lemkul
[gmx-users] g_gyrate Justin Lemkul
[gmx-users] Fatal error: Number of atoms in Topology is not the same as in Trajectory Justin Lemkul
[gmx-users] Fatal error: Number of atoms in Topology is not the same as in Trajectory Justin Lemkul
[gmx-users] gromacs on GPU Justin Lemkul
[gmx-users] Re: gold-protein simulation Justin Lemkul
[gmx-users] (no subject) Justin Lemkul
[gmx-users] gromacs on GPU Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] gromacs on GPU Justin Lemkul
[gmx-users] simulating protein in gas-phase Justin Lemkul
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Justin Lemkul
[gmx-users] Calculating the helix moments Justin Lemkul
[gmx-users] verified address blues Justin Lemkul
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Justin Lemkul
[gmx-users] help with improper angle in gmx Justin Lemkul
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Justin Lemkul
[gmx-users] not integer charge Justin Lemkul
[gmx-users] Re: help with improper angle in gmx Justin Lemkul
[gmx-users] gmxcheck and GROMOS96 bonds Justin Lemkul
[gmx-users] Re: help with improper angle in gmx (Justin Lemkul) Justin Lemkul
[gmx-users] how to indicate solvent flexibility? Justin Lemkul
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Justin Lemkul
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Justin Lemkul
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Justin Lemkul
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Justin Lemkul
[gmx-users] system not equilibrated Justin Lemkul
[gmx-users] force field for GPI ligands which has lipid and carbohydrates ? Justin Lemkul
[gmx-users] repost_hybrid imlicit/explicit solvent Justin Lemkul
[gmx-users] (no subject) Justin Lemkul
[gmx-users] Toy input system - MD simulation Justin Lemkul
[gmx-users] Floating point exception with mdrun-gpu on CUDA Justin Lemkul
[gmx-users] energy-mimisation-problem Justin Lemkul
[gmx-users] I can't figure out what is wrong with my .gro Justin Lemkul
[gmx-users] I can't figure out what is wrong with my .gro Justin Lemkul
[gmx-users] I can't figure out what is wrong with my .gro Justin Lemkul
[gmx-users] I can't figure out what is wrong with my .gro Justin Lemkul
[gmx-users] I can't figure out what is wrong with my .gro Justin Lemkul
[gmx-users] EM error Justin Lemkul
[gmx-users] necessity of energy minimization Justin Lemkul
[gmx-users] g_select error Justin Lemkul
[gmx-users] Reordering of a large GRO file - how Justin Lemkul
[gmx-users] how to indicate solvent flexibility? Justin Lemkul
[gmx-users] how to indicate solvent flexibility? Justin Lemkul
[gmx-users] Gromacs 4.6 turn off ecc Justin Lemkul
[gmx-users] Compute the end to end distance distribution for surfactant Justin Lemkul
[gmx-users] Reordering of a large GRO file - how Justin Lemkul
[gmx-users] cann't calculate a silver particle Justin Lemkul
[gmx-users] Exclusions and pairs Justin Lemkul
[gmx-users] How to choose appropriate size for a sliding average for smoothing distances between molecule types Justin Lemkul
[gmx-users] Calculation of parameters Justin Lemkul
[gmx-users] The number of lipids Justin Lemkul
[gmx-users] question about dihedral constraints Justin Lemkul
[gmx-users] The number of lipids Justin Lemkul
[gmx-users] RE: missing atom Justin Lemkul
[gmx-users] cann't calculate a silver particle Justin Lemkul
[gmx-users] cann't calculate a silver particle Justin Lemkul
[gmx-users] about g_hbond Justin Lemkul
[gmx-users] about g_hbond Justin Lemkul
[gmx-users] mdp option for implicit solvent simulation Justin Lemkul
[gmx-users] Re: How to choose appropriate size for a sliding average for smoothing distances between molecule types Justin Lemkul
[gmx-users] The number of lipids Justin Lemkul
[gmx-users] genbox error Justin Lemkul
[gmx-users] The number of lipids Justin Lemkul
[gmx-users] Adding a new water model to gromacs Justin Lemkul
[gmx-users] helix rotation Justin Lemkul
[gmx-users] Turn on pdb output after every step Justin Lemkul
[gmx-users] Re: Turn on pdb output after every step Justin Lemkul
[gmx-users] Re: Adding a new water model to gromacs Justin Lemkul
[gmx-users] make a movie from vmd Justin Lemkul
[gmx-users] do_dssp Justin Lemkul
[gmx-users] suffice of position restraints Justin Lemkul
[gmx-users] MD Simulation of Calcium with protein Justin Lemkul
[gmx-users] Re: gromacs 4.6 segfault Justin Lemkul
[gmx-users] do_dssp Justin Lemkul
[gmx-users] Re: gromacs 4.6 segfault Justin Lemkul
[gmx-users] Re: MD Simulation of Calcium with protein Justin Lemkul
[gmx-users] About Lateral Diffusion of Lipids Justin Lemkul
[gmx-users] Query on generate velocities and gen_temp in mdp files for REMD simulations Justin Lemkul
[gmx-users] specbond definition Justin Lemkul
[gmx-users] Warning _mesage Justin Lemkul
[gmx-users] Warning _mesage Justin Lemkul
[gmx-users] RE: No default Proper Dih. types Justin Lemkul
[gmx-users] merge many boxes Justin Lemkul
[gmx-users] Minimization problem Justin Lemkul
[gmx-users] Minimization problem Justin Lemkul
[gmx-users] merge many boxes Justin Lemkul
[gmx-users] merge many boxes Justin Lemkul
[gmx-users] dna-ligand simulation Justin Lemkul
[gmx-users] "residuetype.dat" file missing Justin Lemkul
[gmx-users] separate equilibrium Justin Lemkul
[gmx-users] RE: No default Proper Dih. types Justin Lemkul
[gmx-users] conversion of Gromacs trajectories (rhombic dodecahedric) and topologies to Amber format Justin Lemkul
[gmx-users] Movements of secondary structure Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] Minimization problem Justin Lemkul
[gmx-users] About Grid MAT Justin Lemkul
[gmx-users] Re: lincs warning during simulatiion of open-to-close transitions Justin Lemkul
[gmx-users] au--protein separate equilibration Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] Re: Simulation of 2D lattice model Justin Lemkul
[gmx-users] au--protein separate equilibration Justin Lemkul
[gmx-users] Movements of secondary structure Justin Lemkul
[gmx-users] concatenate of .edr files Justin Lemkul
[gmx-users] au-protein separate minimization Justin Lemkul
[gmx-users] au-protein simulation, water constraint_algorithm Justin Lemkul
[gmx-users] g_bundle: angle with x or y axis. Justin Lemkul
[gmx-users] g_bundle: angle with x or y axis. Justin Lemkul
[gmx-users] inquiring for solving trjconv problems Justin Lemkul
[gmx-users] inquiring for solving trjconv problems Justin Lemkul
[gmx-users] help with building DNA in gromacs Justin Lemkul
[gmx-users] inquiring for solving trjconv problems Justin Lemkul
[gmx-users] question about fftw3 in gromacs 4.6 installation Justin Lemkul
[gmx-users] calculate area per lipid and bilayer thickness versus time Justin Lemkul
[gmx-users] g_bar Fatal error: There is no proper lambda legend Justin Lemkul
[gmx-users] could not understand force.xvg file Justin Lemkul
[gmx-users] inquiring for solving trjconv problems Justin Lemkul
[gmx-users] calculate area per lipid and bilayer thickness versus time Justin Lemkul
[gmx-users] Digedral Angle for aa? Justin Lemkul
[gmx-users] clusterization in dihedral space Justin Lemkul
[gmx-users] clusterization in dihedral space Justin Lemkul
[gmx-users] calculate area per lipid and bilayer thickness versus time Justin Lemkul
[gmx-users] Temperature coupling problem: reference T is different to given T in mdp file Justin Lemkul
[gmx-users] Re: Temperature coupling problem: reference T is different to given T in mdp file Justin Lemkul
[gmx-users] 2 amino_acid outside the box before animation in ngmx Justin Lemkul
[gmx-users] clusterization in dihedral space Justin Lemkul
[gmx-users] Re: help with building DNA in gromacs Justin Lemkul
[gmx-users] RMSD Justin Lemkul
[gmx-users] RMSD Justin Lemkul
[gmx-users] RMSD Justin Lemkul
[gmx-users] Could not find force field in current directory Justin Lemkul
[gmx-users] cpmd dynamics Justin Lemkul
[gmx-users] Could not find force field in current directory Justin Lemkul
[gmx-users] Could not find force field in current directory Justin Lemkul
[gmx-users] Problem with tpr files Justin Lemkul
[gmx-users] Problem with gromacs-4.6 compilation on Debian Justin Lemkul
[gmx-users] g_hbond existence matrix Justin Lemkul
[gmx-users] Need Help on Simulated annealing (Implicit Solvation) Justin Lemkul
[gmx-users] Problem with tpr files Justin Lemkul
[gmx-users] Re: g_msd additional information Justin Lemkul
[gmx-users] dna-drug simulations Justin Lemkul
[gmx-users] protein-SWCNT md simulation Justin Lemkul
[gmx-users] protein topology file fetal error Justin Lemkul
[gmx-users] make_ndx error Justin Lemkul
[gmx-users] make_ndx error Justin Lemkul
[gmx-users] make_ndx error Justin Lemkul
[gmx-users] make_ndx error Justin Lemkul
[gmx-users] error about pbc Justin Lemkul
[gmx-users] Fwd: REgarding for the disulphide bond Justin Lemkul
[gmx-users] error about pbc Justin Lemkul
[gmx-users] Extending NPT run Justin Lemkul
[gmx-users] Extending NPT run Justin Lemkul
[gmx-users] Steepest Descents converged to machine precision in 7559 steps, but did not reach the requested Fmax < 100. Justin Lemkul
[gmx-users] Decreasing of the box size during membrane protein simulation Justin Lemkul
[gmx-users] Protein in vacum Justin Lemkul
[gmx-users] Re: Protein in vacum Justin Lemkul
[gmx-users] Installation_gromacs_4.5.5_in fedra15_help Justin Lemkul
[gmx-users] Decreasing of the box size during membrane protein simulation Justin Lemkul
[gmx-users] Decreasing of the box size during membrane protein simulation Justin Lemkul
[gmx-users] PMF and Histograms Justin Lemkul
[gmx-users] Visualize Protein ligand complex after simulation Justin Lemkul
[gmx-users] boundwaters Justin Lemkul
[gmx-users] error about pbc Justin Lemkul
[gmx-users] boundwaters Justin Lemkul
[gmx-users] problem in distance restraint Justin Lemkul
[gmx-users] Decreasing of the box size during membrane protein simulation Justin Lemkul
[gmx-users] energy-minimisation problem Justin Lemkul
[gmx-users] dna-drug simulations Justin Lemkul
[gmx-users] error Justin Lemkul
[gmx-users] problem in distance restraint Justin Lemkul
[gmx-users] acpype command not found Justin Lemkul
[gmx-users] bad box error Justin Lemkul
[gmx-users] bad box error Justin Lemkul
[gmx-users] bad box error Justin Lemkul
[gmx-users] bad box error Justin Lemkul
[gmx-users] Decreasing of the box size during membrane protein simulation Justin Lemkul
[gmx-users] Fatal error: Number of atoms in Topology is not the same as in Trajectory Justin Lemkul
[gmx-users] drug topology file Justin Lemkul
[gmx-users] gcpr tutorial Justin Lemkul
[gmx-users] ligand topology Justin Lemkul
[gmx-users] g_x2top is missing bonds Justin Lemkul
[gmx-users] g_x2top is missing bonds Justin Lemkul
[gmx-users] Re: Inquiry about a completely user defined force field Justin Lemkul
[gmx-users] Removal of global rotation/translation Justin Lemkul
[gmx-users] ensemble distance restraints Da-Wei Li
[gmx-users] RMSD Da-Wei Li
[gmx-users] g_bar Fatal error: There is no proper lambda legend Elena Lilkova
[gmx-users] Invitation to connect on LinkedIn sunil singh via LinkedIn
[gmx-users] Invitation to connect on LinkedIn Shuai Lu via LinkedIn
[gmx-users] g_saltbr not include side chains of GLU and ASP?? Kavyashree M
[gmx-users] Re: g_saltbr not include side chains of GLU and ASP?? Kavyashree M
[gmx-users] Re: g_saltbr not include side chains of GLU and ASP?? Kavyashree M
[gmx-users] Hydrogen bonding differences Kavyashree M
[gmx-users] Hydrogen bonding differences Kavyashree M
[gmx-users] g_hbond existence matrix Kavyashree M
[gmx-users] g_hbond existence matrix Kavyashree M
[gmx-users] Distance matrix of the trajectory Kavyashree M
[gmx-users] Hydrogen bonding differences Kavyashree M
[gmx-users] simulating protein in gas-phase Sanku M
[gmx-users] mdp option for implicit solvent simulation Sanku M
[gmx-users] mdp option for implicit solvent simulation Sanku M
[gmx-users] Removing external bias apart from umbrella potential Sanku M
[gmx-users] merge many boxes FLOR MARTINI
[gmx-users] RMSD FLOR MARTINI
[gmx-users] how to convert a dodecahedric trajectory into a triclinic one? Anna Marabotti
[gmx-users] conversion of Gromacs trajectories (rhombic dodecahedric) and topologies to Amber format Anna Marabotti
[gmx-users] conversion of Gromacs trajectories (rhombic dodecahedric), and topologies to Amber format Anna Marabotti
[gmx-users] Getting the virial for each individual atom. Marcin, Zachary
[gmx-users] Getting the virial for each individual atom. Marcin, Zachary
[gmx-users] Getting the virial for each individual atom. Marcin, Zachary
[gmx-users] mdp option for implicit solvent simulation Erik Marklund
[gmx-users] Hydrogen bonding differences Erik Marklund
[gmx-users] how can I make statics for Z-axis? Erik Marklund
[gmx-users] RMSD Erik Marklund
[gmx-users] Hydrogen bonding differences Erik Marklund
[gmx-users] Visualize Protein ligand complex after simulation Erik Marklund
[gmx-users] Rerun trajectory does not contain a box Luca Massaccesi
[gmx-users] problem by start with grompp Alexej Mazheika
[gmx-users] problem by start with grompp Alexej Mazheika
[gmx-users] problem by start with grompp Alexej Mazheika
[gmx-users] cann't calculate a silver particle Alexej Mazheika
[gmx-users] cann't calculate a silver particle Alexej Mazheika
[gmx-users] cann't calculate a silver particle Alexej Mazheika
[gmx-users] Gromacs 4.6 compilation with Open64 David McGiven
[gmx-users] GROMACS 4.6 release is ready! Davide Mercadante
[gmx-users] genbox did not run? Mijiddorj
[gmx-users] Re: genbox did not run? Mijiddorj
[gmx-users] grompp error Mijiddorj
[gmx-users] Re: grompp error Mijiddorj
[gmx-users] making .top file of new LJ in Water Kenji Mochizuki
[gmx-users] making .top file of new LJ in Water Kenji Mochizuki
[gmx-users] Re: au-protein separate minimization Hamid Mosaddeghi
[gmx-users] g_bundle: angle with x or y axis. Mortuza Munna
[gmx-users] g_select error Teemu Murtola
[gmx-users] Cutoff: PME vs Shift Juliette N.
[gmx-users] structure factor Juliette N.
[gmx-users] gmx tools for polymer studies Juliette N.
[gmx-users] Evaporation Free Energy Rasoul Nasiri
[gmx-users] Fwd: Evaporation Free Energy Rasoul Nasiri
[gmx-users] PBC for evaporation of droplets? Rasoul Nasiri
[gmx-users] Charmm units in Gmx Steven Neumann
[gmx-users] PMF and Histograms Steven Neumann
[gmx-users] parameters for polarized ions Cuong Nguyen
[gmx-users] Re: parameters for polarized ions Cuong Nguyen
[gmx-users] error with indexfile Kieu Thu Nguyen
[gmx-users] error with indexfile Kieu Thu Nguyen
[gmx-users] error when using g_membed tool Kieu Thu Nguyen
[gmx-users] The number of lipids Kieu Thu Nguyen
[gmx-users] The number of lipids Kieu Thu Nguyen
[gmx-users] The number of lipids Kieu Thu Nguyen
[gmx-users] The number of lipids Kieu Thu Nguyen
[gmx-users] genbox error Kieu Thu Nguyen
[gmx-users] The number of lipids Kieu Thu Nguyen
[gmx-users] merge many boxes Kieu Thu Nguyen
[gmx-users] merge many boxes Kieu Thu Nguyen
[gmx-users] merge many boxes Kieu Thu Nguyen
[gmx-users] g_membed error Kieu Thu Nguyen
[gmx-users] calculate area per lipid and bilayer thickness versus time Kieu Thu Nguyen
[gmx-users] Run long-time MD process Kieu Thu Nguyen
[gmx-users] calculate area per lipid and bilayer thickness versus time Kieu Thu Nguyen
[gmx-users] Run long-time MD process Kieu Thu Nguyen
[gmx-users] calculate area per lipid and bilayer thickness versus time Kieu Thu Nguyen
[gmx-users] calculate area per lipid and bilayer thickness versus time Kieu Thu Nguyen
[gmx-users] error about pbc Kieu Thu Nguyen
[gmx-users] error about pbc Kieu Thu Nguyen
[gmx-users] error about pbc Kieu Thu Nguyen
[gmx-users] error about pbc Kieu Thu Nguyen
[gmx-users] error about pbc Kieu Thu Nguyen
[gmx-users] system not equilibrated Gmx Niki
[gmx-users] necessity of energy minimization Gmx Niki
[gmx-users] Parallelization scheme and terminology help Brad Van Oosten
[gmx-users] get the center of a cluster using gromacs Houcemeddine Othman
[gmx-users] Removal of global rotation/translation George Patargias
[gmx-users] Linear CG beads, grompp doesn't work XAvier Periole
[gmx-users] GB parameter(s) missing or negative but they aint missing nor negative Gert Peters
[gmx-users] protein-SWCNT md simulation Atila Petrosian
[gmx-users] protein-SWCNT md simulation Atila Petrosian
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Payman Pirzadeh
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Payman Pirzadeh
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Payman Pirzadeh
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Payman Pirzadeh
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Payman Pirzadeh
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Payman Pirzadeh
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Payman Pirzadeh
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Payman Pirzadeh
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Payman Pirzadeh
[gmx-users] selecting res CYS from G53a5 using pdb2gmx Payman Pirzadeh
[gmx-users] Need Help on Simulated annealing (Implicit Solvation) Raghuvir R. S. Pissurlenkar
[gmx-users] gromacs on GPU Szilárd Páll
[gmx-users] gromacs on GPU Szilárd Páll
[gmx-users] gromacs on GPU Szilárd Páll
[gmx-users] gromacs on GPU Szilárd Páll
[gmx-users] gromacs on GPU Szilárd Páll
[gmx-users] gromacs on GPU Szilárd Páll
[gmx-users] gromacs on GPU Szilárd Páll
[gmx-users] Gromacs 4.6 turn off ecc Szilárd Páll
[gmx-users] gromacs on GPU Szilárd Páll
[gmx-users] gromacs 4.6 segfault Szilárd Páll
[gmx-users] >60% slowdown with GPU / verlet and sd integrator Szilárd Páll
[gmx-users] >60% slowdown with GPU / verlet and sd integrator Szilárd Páll
[gmx-users] Problem with gromacs-4.6 compilation on Debian Szilárd Páll
[gmx-users] Problem with gromacs-4.6 compilation on Debian Szilárd Páll
[gmx-users] Problem with gromacs-4.6 compilation on Debian Szilárd Páll
[gmx-users] Parallelization scheme and terminology help Szilárd Páll
[gmx-users] Problem with gromacs-4.6 compilation on Debian Szilárd Páll
[gmx-users] Problem with gromacs-4.6 compilation on Debian Szilárd Páll
[gmx-users] Problem with gromacs-4.6 compilation on Debian Szilárd Páll
[gmx-users] On the choosing of GPU for MD runs Szilárd Páll
[gmx-users] Re: On the choosing of GPU for MD runs Szilárd Páll
[gmx-users] Gromacs 4.6 compilation with Open64 Szilárd Páll
[gmx-users] question re; building Gromacs 4.6 Szilárd Páll
[gmx-users] Decreasing of the box size during membrane protein simulation Szilárd Páll
[gmx-users] secondary structure analyze Parisa Rahmani
[gmx-users] secondary structure analyze Parisa Rahmani
[gmx-users] number of helical residue Parisa Rahmani
[gmx-users] Problem with gromacs-4.6 compilation on Debian Ricardo
[gmx-users] cpmd dynamics Debashis Sahu
[gmx-users] cpmd dynamics Debashis Sahu
[gmx-users] Re: MD Simulation of Calcium with protein Thomas Schlesier
[gmx-users] Re: MD Simulation of Calcium with protein Thomas Schlesier
[gmx-users] How do forces from PME get calculated? Schlesier, Thomas
[gmx-users] Re: Temperature coupling problem: reference T is, different to given T in mdp file Thomas Schlesier
[gmx-users] Floating point exception with mdrun-gpu on CUDA Roland Schulz
[gmx-users] gromacs on GPU Roland Schulz
[gmx-users] gromacs on GPU Roland Schulz
[gmx-users] g_select error Roland Schulz
[gmx-users] Gromacs-4.6-beta3 compile warnings intel-suite 2011 and 2013 Roland Schulz
[gmx-users] gromacs 4.6 GB/SA problem and poor performance Roland Schulz
[gmx-users] question re; building Gromacs 4.6 Roland Schulz
[gmx-users] multiple pdb of same protein complex Serdar Durdagi, PhD
[gmx-users] specbond definition Serdar Durdagi, PhD
[gmx-users] Toy input system - MD simulation Maria Astón Serrano
[gmx-users] meta-dynamics in gromacs-4.6 Michael Shirts
[gmx-users] Could not find force field in current directory Alexey Shvetsov
[gmx-users] structure factor Alexey Shvetsov
[gmx-users] 1,4-interactions and pairs...again Robson da Silva
[gmx-users] Getting the virial for each individual atom. Timothy Sirk
[gmx-users] Getting the virial for each individual atom. Timothy Sirk
[gmx-users] Error in BlueGene Ricardo Soares
[gmx-users] Toy input system - MD simulation David van der Spoel
[gmx-users] how to indicate solvent flexibility? David van der Spoel
[gmx-users] how to convert a dodecahedric trajectory into a triclinic one? David van der Spoel
[gmx-users] gromacs 4.6 GB/SA problem and poor performance David van der Spoel
[gmx-users] Error in BlueGene David van der Spoel
[gmx-users] g_x2top is missing bonds David van der Spoel
[gmx-users] Calculation of parameters Bharath K. Srikanth
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] gromacs on GPU James Starlight
[gmx-users] gromacs on GPU James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] gromacs on GPU James Starlight
[gmx-users] gromacs on GPU James Starlight
[gmx-users] gromacs on GPU James Starlight
[gmx-users] gromacs on GPU James Starlight
[gmx-users] gromacs on GPU James Starlight
[gmx-users] gromacs on GPU James Starlight
[gmx-users] gromacs on GPU James Starlight
[gmx-users] gromacs on GPU James Starlight
[gmx-users] gromacs on GPU James Starlight
[gmx-users] gromacs on GPU James Starlight
[gmx-users] gromacs on GPU James Starlight
[gmx-users] Covariance analysis of X-ray ensemble James Starlight
[gmx-users] Covariance analysis of X-ray ensemble James Starlight
[gmx-users] On the choosing of GPU for MD runs James Starlight
[gmx-users] Re: On the choosing of GPU for MD runs James Starlight
[gmx-users] do_dssp James Starlight
[gmx-users] Umbrella sampling and free energy estimation James Starlight
[gmx-users] do_dssp James Starlight
[gmx-users] meta-dynamics in gromacs-4.6 James Starlight
[gmx-users] do_dssp James Starlight
[gmx-users] Re: Umbrella sampling and free energy estimation James Starlight
[gmx-users] >60% slowdown with GPU / verlet and sd integrator James Starlight
[gmx-users] Re: meta-dynamics in gromacs-4.6 James Starlight
[gmx-users] lincs warning during simulatiion of open-to-close transitions James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] >60% slowdown with GPU / verlet and sd integrator James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: lincs warning during simulatiion of open-to-close transitions James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: Simulation of 2D lattice model James Starlight
[gmx-users] Re: meta-dynamics in gromacs-4.6 James Starlight
[gmx-users] Estimation of the trajectory sampling from Covariance analysis James Starlight
[gmx-users] Simulation of the Rhodopsin-retinal complex James Starlight
[gmx-users] Problem with gromacs-4.6 compilation on Debian James Starlight
[gmx-users] Problem with gromacs-4.6 compilation on Debian James Starlight
[gmx-users] Problem with gromacs-4.6 compilation on Debian James Starlight
[gmx-users] Problems with g_anaeig James Starlight
[gmx-users] Problem with tpr files James Starlight
[gmx-users] Problem with gromacs-4.6 compilation on Debian James Starlight
[gmx-users] Problem with gromacs-4.6 compilation on Debian James Starlight
[gmx-users] Problem with tpr files James Starlight
[gmx-users] Problem with gromacs-4.6 compilation on Debian James Starlight
[gmx-users] Problem with tpr files James Starlight
[gmx-users] Re: On the choosing of GPU for MD runs James Starlight
[gmx-users] Problems with g_anaeig James Starlight
[gmx-users] Problems with g_anaeig James Starlight
[gmx-users] Decreasing of the box size during membrane protein simulation James Starlight
[gmx-users] Decreasing of the box size during membrane protein simulation James Starlight
[gmx-users] Decreasing of the box size during membrane protein simulation James Starlight
[gmx-users] Decreasing of the box size during membrane protein simulation James Starlight
[gmx-users] Analysing of the trajectory using editconf James Starlight
[gmx-users] Decreasing of the box size during membrane protein simulation James Starlight
[gmx-users] Analysing of the trajectory using editconf James Starlight
[gmx-users] Decreasing of the box size during membrane protein simulation James Starlight
[gmx-users] switching and shifting in GMX 4.6 on GPUs Jesper Sørensen
[gmx-users] switching and shifting in GMX 4.6 on GPUs Jesper Sørensen
[gmx-users] MD Simulation of Calcium with protein Devika N T
[gmx-users] Warning _mesage Devika N T
[gmx-users] Warning _mesage Devika N T
[gmx-users] Warning _mesage Devika N T
[gmx-users] "residuetype.dat" file missing Devika N T
[gmx-users] "residuetype.dat" file missing Devika N T
[gmx-users] how to install ngmx Devika N T
[gmx-users] 2 amino_acid outside the box before animation in ngmx Devika N T
[gmx-users] Installation_gromacs_4.5.5_in fedra15_help Devika N T
[gmx-users] Fatal error: Could not find frame with time Devika N T
[gmx-users] Fatal error: Could not find frame with time Devika N T
[gmx-users] aligning problem Terry
[gmx-users] forcefield for triazole, Thanks Tom
[gmx-users] help with improper angle in gmx Tom
[gmx-users] Re: help with improper angle in gmx Tom
[gmx-users] Re: help with improper angle in gmx (Justin Lemkul) Tom
[gmx-users] question about dihedral constraints Tom
[gmx-users] help with building DNA in gromacs Tom
[gmx-users] Covariance analysis of X-ray ensemble Lucio Ricardo Montero Valenzuela
[gmx-users] Error in BlueGene Cintia C. Vequi-Suplicy
[gmx-users] Error in BlueGene Cintia C. Vequi-Suplicy
[gmx-users] Steepest Descents converged to machine precision in 7559 steps, but did not reach the requested Fmax < 100. Edina Wang
[gmx-users] Covariance analysis of X-ray ensemble Tsjerk Wassenaar
[gmx-users] Covariance analysis of X-ray ensemble Tsjerk Wassenaar
[gmx-users] Reordering of a large GRO file - how Tsjerk Wassenaar
[gmx-users] error about pbc Tsjerk Wassenaar
[gmx-users] error about pbc Tsjerk Wassenaar
[gmx-users] g_x2top is missing bonds Matt Watkins
[gmx-users] g_x2top is missing bonds Matt Watkins
[gmx-users] trjconv - more than one box Weingarth, M.H. (Markus)
[gmx-users] gromacs 4.6 GB/SA problem and poor performance Changwon Yang
[gmx-users] Re: gromacs 4.6 GB/SA problem and poor performance Changwon Yang
[gmx-users] Re: gromacs 4.6 GB/SA problem and poor performance Changwon Yang
[gmx-users] Fwd: Large pressure fluctuation Yutian Yang
[gmx-users] Reordering of a large GRO file - how Jernej Zidar
[gmx-users] Reordering of a large GRO file - how Jernej Zidar
[gmx-users] enough time for simulation mohammad agha
[gmx-users] Re: repost_hybrid imlicit/explicit solvent alexkiev
[gmx-users] Re: hybrid solvent model alexkiev
[gmx-users] Question about gold-S simulation hyunjink at andrew.cmu.edu
[gmx-users] Re: How to choose appropriate size for a sliding average for smoothing distances between molecule types anna.duncan
[gmx-users] Gromacs + Mopac error raul arias
[gmx-users] Gromacs + Mopac error raul arias
FW: [gmx-users] Gromacs + Mopac error raul arias
[gmx-users] Gromacs + Mopac error raul arias
[gmx-users] not integer charge sara azhari
[gmx-users] (no subject) sara azhari
[gmx-users] Re: system not equilibrated sara azhari
[gmx-users] Charge on the protein raghuvir at bcpindia.org
[gmx-users] could not understand force.xvg file biki
[gmx-users] Umbrella sampling - regd ramesh cheerla
[gmx-users] Umbrella sampling - regd ramesh cheerla
[gmx-users] DD cells - regd ramesh cheerla
[gmx-users] DD cells - regd ramesh cheerla
[gmx-users] Re: g_msd additional information dakoenig
[gmx-users] enough time for simulation rama david
[gmx-users] g_bundle: angle with x or y axis. rajat desikan
[gmx-users] >60% slowdown with GPU / verlet and sd integrator victor doss
[gmx-users] concatenate of .edr files dina dusti
[gmx-users] concatenate of .edr files dina dusti
[gmx-users] RE: No default Proper Dih. types escajarro
[gmx-users] RE: No default Proper Dih. types escajarro
[gmx-users] RE: No default Proper Dih. types escajarro
[gmx-users] fftw3f errors despite having the right libraries in the right places installation on MAC maria goranovic
[gmx-users] Re: GB parameter(s) missing or negative but they aint missing nor negative gpeters
[gmx-users] SDS .itp file saly jackson
[gmx-users] dna-ligand simulation sarah k
[gmx-users] protein topology file fetal error az kalsom
[gmx-users] error az kalsom
[gmx-users] bad box error az kalsom
[gmx-users] acpype command not found az kalsom
[gmx-users] drug topology file az kalsom
[gmx-users] ligand topology az kalsom
[gmx-users] gromacs demo amna khan
[gmx-users] gromacs demo amna khan
[gmx-users] dna-drug simulations amna khan
[gmx-users] dna-drug simulation amna khan
[gmx-users] dna-drug simulations amna khan
[gmx-users] bad box error amna khan
[gmx-users] bad box error amna khan
[gmx-users] bad box error amna khan
[gmx-users] NMR refinement santhu kumar
[gmx-users] united atom ff for l and d a.a mutation study...... prashant kurkute
[gmx-users] Adding a new water model to gromacs learnmd
[gmx-users] Re: Adding a new water model to gromacs learnmd
[gmx-users] Re: Adding a new water model to gromacs learnmd
[gmx-users] hi yuemin liu
[gmx-users] boundwaters shahid nayeem
[gmx-users] boundwaters shahid nayeem
[gmx-users] clusterization in dihedral space francesco oteri
[gmx-users] clusterization in dihedral space francesco oteri
[gmx-users] clusterization in dihedral space francesco oteri
[gmx-users] get the center of a cluster using gromacs francesco oteri
[gmx-users] gold-protein simulation fatemeh ramezani
[gmx-users] Re: gold-protein simulation fatemeh ramezani
[gmx-users] (no subject) fatemeh ramezani
[gmx-users] separate equilibrium fatemeh ramezani
[gmx-users] au--protein separate equilibration fatemeh ramezani
Fw: [gmx-users] au--protein separate equilibration fatemeh ramezani
[gmx-users] au-protein separate minimization fatemeh ramezani
[gmx-users] au-protein simulation, water constraint_algorithm fatemeh ramezani
[gmx-users] About Lateral Diffusion of Lipids vidhya sankar
[gmx-users] About Grid MAT vidhya sankar
[gmx-users] Turn on pdb output after every step santhosh
[gmx-users] Re: Turn on pdb output after every step santhosh
[gmx-users] Re: Turn on pdb output after every step santhosh
[gmx-users] Floating point exception with mdrun-gpu on CUDA sdlonga
[gmx-users] Gromacs 4.6 turn off ecc sebastian
[gmx-users] gromacs 4.6 segfault sebastian
[gmx-users] Re: gromacs 4.6 segfault sebastian
[gmx-users] Electric field GROMACS Ashutosh singh
[gmx-users] Frequency value for External Electric field Ashutosh singh
[gmx-users] request for references Bala subramanian
[gmx-users] Implicit sovent simulation with CHARMM FF supermanczx
[gmx-users] Fw: Implicit sovent simulation with CHARMM FF supermanczx
[gmx-users] coordinates obtained from the Automated Topology Builder Ahmet yıldırım
[gmx-users] activation energy Ahmet yıldırım
[gmx-users] activation energy Ahmet yıldırım
[gmx-users] suffice of position restraints Ahmet yıldırım
[gmx-users] (no subject) xu zhijun
[gmx-users] Phosphorylation Алексей Раевский
[gmx-users] hybrid solvent model Алексей Раевский
[gmx-users] repost_hybrid imlicit/explicit solvent Алексей Раевский
[gmx-users] help with building DNA in gromacs יוכבד
[gmx-users] probems using drude oscillator with ions SWM4-NDP model 姚懿
[gmx-users] aligning problem 申昊
[gmx-users] Re: aligning problem (hao) 申昊
[gmx-users] Adding manual LJ interaction value in charmm27? 라지브간디
[gmx-users] Calculating the helix moments 라지브간디
[gmx-users] force field for GPI ligands which has lipid and carbohydrates ? 라지브간디
[gmx-users] helix rotation 라지브간디
[gmx-users] Movements of secondary structure 라지브간디
[gmx-users] RE: gmx-users Digest, Vol 105, Issue 88 라지브간디
[gmx-users] secondary structure movments 라지브간디
[gmx-users] Digedral Angle for aa? 라지브간디
[gmx-users] temperature steps? 라지브간디
[gmx-users] Generation of 1-4 nonbonded parameters for CHARMM ff 이종화

Last message date: Thu Jan 31 23:18:00 CET 2013
Archived on: Thu Nov 14 12:13:48 CET 2013

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