November 2016 Archives by author

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Starting: Tue Nov 1 03:33:46 CET 2016
Ending: Wed Nov 30 19:42:15 CET 2016
Messages: 464

[gmx-users] doubts in sulfating in GROMACS Kingsley Theras Primus Dass .
[gmx-users] (no subject) Kingsley Theras Primus Dass .
[gmx-users] (no subject) Kingsley Theras Primus Dass .
[gmx-users] Fwd: (no subject) Kingsley Theras Primus Dass .
[gmx-users] (no subject) Kingsley Theras Primus Dass .
[gmx-users] (no subject) Kingsley Theras Primus Dass .
[gmx-users] (no subject) Kingsley Theras Primus Dass .
[gmx-users] Free energy profiles with Pull code : dimer/dimer interactions CROUZY Serge 119222
[gmx-users] PBC issues with membrane-peptide simulation ABEL Stephane 175950
[gmx-users] Trajectories not centered Mark Abraham
[gmx-users] "C compiler accepts -mavx512f... no" (error compiling) Mark Abraham
[gmx-users] How to restart mdrun at a specific time from checkpoint Mark Abraham
[gmx-users] REMD ensemble of states Mark Abraham
[gmx-users] oplsaa HISE is charged in gmx 5.1.4 and 2016 Mark Abraham
[gmx-users] REMD ensemble of states Mark Abraham
[gmx-users] Implicit solvent improvement in Gromacs 5.1.2 Mark Abraham
[gmx-users] PBC issues with membrane-peptide simulation Mark Abraham
[gmx-users] gangle function to calculate the angle of the vector with the x and y axes Mark Abraham
[gmx-users] compiling GROMACS with CUDA shared Libraries Mark Abraham
[gmx-users] Invalid order for directive molecules Mark Abraham
[gmx-users] [gmx-developers] ecomposition of Lennard-Jones contributions in free energy calculations with Gromacs Mark Abraham
[gmx-users] Request on initial velocities Mark Abraham
[gmx-users] Request on initial velocities Mark Abraham
[gmx-users] gmx do_dssp Mark Abraham
[gmx-users] REMD ensemble of states Mark Abraham
[gmx-users] Md simulation trajectory Analysis. Mark Abraham
[gmx-users] lennard-jones 9-3 wall ( Gromacs & LAMMPS ) Mark Abraham
[gmx-users] Wrong pressure with rigid water Mark Abraham
[gmx-users] grompp warning: "Overriding Proper Dih. parameters" with type 9 dih. Mark Abraham
[gmx-users] Fwd: Error-File must be an ascii script Mark Abraham
[gmx-users] MD simulations of two chains protein Mark Abraham
[gmx-users] MD simulations of two chains protein Mark Abraham
[gmx-users] Md simulation H-atom trajectory analysis. Mark Abraham
[gmx-users] Fwd: Error-File must be an ascii script Mark Abraham
[gmx-users] Md simulation H-atom trajectory analysis. Mark Abraham
[gmx-users] Fwd: Error-File must be an ascii script Mark Abraham
[gmx-users] Wrong pressure with rigid water Mark Abraham
[gmx-users] Is it still not possible trjorder to print out velocities and forces in trr trajectories? It would be really useful.. Mark Abraham
[gmx-users] Wrong pressure with rigid water Mark Abraham
[gmx-users] grompp warning: "Overriding Proper Dih. parameters" with type 9 dih. Mark Abraham
[gmx-users] GTX 1070 Performance Mark Abraham
[gmx-users] relaxation time and decay time Mark Abraham
[gmx-users] (no subject) Mark Abraham
[gmx-users] Unable to compile plug-in support for gromacs 5.1.2 Mark Abraham
[gmx-users] Unable to compile plug-in support for gromacs 5.1.2 Mark Abraham
[gmx-users] Unable to compile plug-in support for gromacs 5.1.2 Mark Abraham
[gmx-users] The Berendsen thermostat does not generate the correct kinetic energy distribution. Mark Abraham
[gmx-users] What do parameters in topology file mean ? Mark Abraham
[gmx-users] What do parameters in topology file mean ? Mark Abraham
[gmx-users] Are the v-rescale thermostat and ld-seed suitable with md integrator? Mark Abraham
[gmx-users] gmx distance -- gmx: double free or corruption Mark Abraham
[gmx-users] Lennard-Jones Wall ( help please ! ) Mark Abraham
[gmx-users] REMD ensemble of states Abramyan, Tigran
[gmx-users] REMD ensemble of states Abramyan, Tigran
[gmx-users] REMD ensemble of states Abramyan, Tigran
[gmx-users] REMD ensemble of states Abramyan, Tigran
[gmx-users] Fwd: PBC issues with membrane-peptide simulation Abhi Acharya
[gmx-users] PBC issues with membrane-peptide simulation Abhi Acharya
[gmx-users] PBC issues with membrane-peptide simulation Abhi Acharya
[gmx-users] PBC issues with membrane-peptide simulation Abhi Acharya
[gmx-users] ecomposition of Lennard-Jones contributions in free energy calculations with Gromacs Joel Jose Montalvo Acosta
[gmx-users] qmmm Adamu, Aliyu
[gmx-users] qmmm Adamu, Aliyu
[gmx-users] qmmm Adamu, Aliyu
[gmx-users] steered molecular dynamics Mouri Ahmed
[gmx-users] steered molecular dynamics Mouri Ahmed
[gmx-users] steered molecular dynamics Mouri Ahmed
[gmx-users] steered molecular dynamics Mouri Ahmed
[gmx-users] Umbrella Sampling Mouri Ahmed
[gmx-users] Counter-ion in a initially neutral system Alex
[gmx-users] Questions about free energy calculation tutorial Alex
[gmx-users] bootstrapping of PMF Alex
[gmx-users] Fwd: bootstrapping of PMF Alex
[gmx-users] FEP vs PMF Alex
[gmx-users] FEP vs PMF Alex
[gmx-users] FEP vs PMF Alex
[gmx-users] FEP vs PMF Alex
[gmx-users] FEP vs PMF Alex
[gmx-users] FEP vs PMF Alex
[gmx-users] Poor sampling in PMF at some points Alex
[gmx-users] nvidia tesla p100 Irem Altan
[gmx-users] nvidia tesla p100 Irem Altan
[gmx-users] umbrella sampling distances Irem Altan
[gmx-users] MD simulations of two chains protein Khadija Amine
[gmx-users] MD simulations of two chains protein Khadija Amine
[gmx-users] MD simulations of two chains protein Khadija Amine
[gmx-users] MD simulations of two chains protein Khadija Amine
[gmx-users] MD simulations of two chains protein Khadija Amine
[gmx-users] Free energy calculation Khadija Amine
[gmx-users] Free energy calculation Khadija Amine
[gmx-users] Free energy calculation Khadija Amine
[gmx-users] Free energy calculation Khadija Amine
[gmx-users] Bonds between P and O in bilayer head groups Mijiddorj Batsaikhan
[gmx-users] Hydrophobic interaction analysis Mijiddorj Batsaikhan
[gmx-users] The Berendsen thermostat does not generate the correct kinetic energy distribution. Mijiddorj Batsaikhan
[gmx-users] Are the v-rescale thermostat and ld-seed suitable with md integrator? Mijiddorj Batsaikhan
[gmx-users] The Berendsen thermostat does not generate the correct kinetic energy distribution. Mijiddorj Batsaikhan
[gmx-users] Are the v-rescale thermostat and ld-seed suitable with md integrator? Mijiddorj Batsaikhan
[gmx-users] compiling GROMACS with CUDA shared Libraries Rizki Bayu
[gmx-users] viscosity and surface tension Andrew Bostick
[gmx-users] bash: /home/linux/installation/gromacs/bin/gmx_mpi: cannot execute binary file Andrew Bostick
[gmx-users] grompp warning: "Overriding Proper Dih. parameters" with type 9 dih. Elton Carvalho
[gmx-users] grompp warning: "Overriding Proper Dih. parameters" with type 9 dih. Elton Carvalho
[gmx-users] grompp warning: "Overriding Proper Dih. parameters" with type 9 dih. Elton Carvalho
[gmx-users] grompp warning: "Overriding Proper Dih. parameters" with type 9 dih. Elton Carvalho
[gmx-users] Regarding trjconv Apramita Chand
[gmx-users] Regarding trjconv Apramita Chand
[gmx-users] trjconv Apramita Chand
[gmx-users] Specific Heat from gmx dos Chapman, Christopher W.
[gmx-users] Issues with huge system Kevin Chen
[gmx-users] Use of gmx select Nicolas Cheron
[gmx-users] gmx select Nicolas Cheron
[gmx-users] Request on initial velocities Riccardo Conte
[gmx-users] Fwd: Research Position at Acellera, Barcelona João M. Damas
[gmx-users] Wrong pressure with rigid water Sudip Das
[gmx-users] Wrong pressure with rigid water Sudip Das
[gmx-users] Wrong pressure with rigid water Sudip Das
[gmx-users] Wrong pressure with rigid water Sudip Das
[gmx-users] Wrong pressure with rigid water Sudip Das
[gmx-users] how to change the color scale on covariance matrix plots made with g_covar ? Evelyne Deplazes
[gmx-users] Invalid order for directive molecules Anurag Dobhal
[gmx-users] Invalid order for directive molecules Anurag Dobhal
[gmx-users] Implicit solvent improvement in Gromacs 5.1.2 Christian Bope Domilongo
[gmx-users] Gromacs Graphics card support Prasanna Dr
[gmx-users] question ÁLVARO RODRIGO RUIZ FERNÁNDEZ
[gmx-users] pdb2gmx and cyclic molecules Rebeca García Fandiño
[gmx-users] Problems with non standar residue combining Amber and GAFF Rebeca García Fandiño
[gmx-users] Is it still not possible trjorder to print out velocities and forces in trr trajectories? It would be really useful.. Juan José Galano Frutos
[gmx-users] Is it still not possible trjorder to print out velocities and forces in trr trajectories? It would be really useful.. Juan José Galano Frutos
[gmx-users] Tutorials to apply NMR data on Gromacs calculations of protein struture Kat G
[gmx-users] Post Permission Victor Rosas Garcia
[gmx-users] Umbrella Sampling - LINCS error when pull group is in vapor phase Dan Gil
[gmx-users] Lennard-jones walls Lamm Gro
[gmx-users] LJ wall Lamm Gro
[gmx-users] Lennard-Jones Wall ( help please ! ) Lamm Gro
[gmx-users] qmmm Groenhof, Gerrit
[gmx-users] gromacs.org_gmx-users Digest, Vol 150, Issue 127 Groenhof, Gerrit
[gmx-users] qmmm Groenhof, Gerrit
[gmx-users] qm/mm LA not found Groenhof, Gerrit
[gmx-users] qm/mm LA not found (Sylwia Kacprzak) Groenhof, Gerrit
[gmx-users] qm/mm LA not found Groenhof, Gerrit
[gmx-users] qm/mm LA not found Groenhof, Gerrit
[gmx-users] Liquid-liquid interface and electric field Gschwend Grégoire
[gmx-users] Liquid-liquid interface and electric field Gschwend Grégoire
[gmx-users] Liquid-liquid interface and electric field Gschwend Grégoire
[gmx-users] Liquid-liquid interface and electric field Gschwend Grégoire
[gmx-users] Liquid-liquid interface and electric field Gschwend Grégoire
[gmx-users] Bound water calculation (Justin Lemukel) Abhishek Gupta
[gmx-users] how to find energy barrier between two cluster centroids? Dd H
[gmx-users] (no subject) Dd H
[gmx-users] Adding hydrogen atom to specific Glu/Asp carboxyl oxygen atom Dd H
[gmx-users] (no subject) Dd H
[gmx-users] bootstrapping of PMF Jochen Hub
[gmx-users] Temperature interval in REMD simulations Kalyanashis Jana
[gmx-users] Temperature interval in REMD simulations Kalyanashis Jana
[gmx-users] REMD analysis Kalyanashis Jana
[gmx-users] help me Rob Jehan
[gmx-users] qm/mm LA not found Sylwia Kacprzak
[gmx-users] qm/mm LA not found Sylwia Kacprzak
[gmx-users] qm/mm LA not found (Sylwia Kacprzak) Sylwia Kacprzak
[gmx-users] Simulation of a solid surface within Gromacs Kamps, M.
[gmx-users] Simulation of a solid surface within Gromacs (Justin Lemkul) Kamps, M.
[gmx-users] No interaction between manually added atoms Kamps, M.
[gmx-users] Strange behaviour of added atomtype in simulation Kamps, M.
[gmx-users] Strange behaviour of added atomtype in simulation Kamps, M.
[gmx-users] oplsaa HISE is charged in gmx 5.1.4 and 2016 Jon Kapla
[gmx-users] oplsaa HISE is charged in gmx 5.1.4 and 2016 Jon Kapla
[gmx-users] change atom type in ffbonded.itp Mostafa Khedrinia
[gmx-users] Free energy calculations with membrane Live King
[gmx-users] Neighbor searching artifacts in permittivity when using shift Peter Kroon
[gmx-users] (no subject) Justin Lemkul
[gmx-users] change atom type in ffbonded.itp Justin Lemkul
[gmx-users] Building metalloprotein topology? Justin Lemkul
[gmx-users] Questions about free energy calculation tutorial Justin Lemkul
[gmx-users] Simulation of a solid surface within Gromacs Justin Lemkul
[gmx-users] Questions about free energy calculation tutorial Justin Lemkul
[gmx-users] Orienting molecule in a correct direction Justin Lemkul
[gmx-users] Free energy profiles with Pull code : dimer/dimer interactions Justin Lemkul
[gmx-users] Energy Minimization Justin Lemkul
[gmx-users] (no subject) Justin Lemkul
[gmx-users] Simulation of a solid surface within Gromacs (Justin Lemkul) Justin Lemkul
[gmx-users] Energy Minimization Justin Lemkul
[gmx-users] Questions about free energy calculation tutorial Justin Lemkul
[gmx-users] Protein simulation, improve GPU/CPU ratio Justin Lemkul
[gmx-users] Questions about free energy calculation tutorial Justin Lemkul
[gmx-users] Questions about free energy calculation tutorial Justin Lemkul
[gmx-users] Issues with huge system Justin Lemkul
[gmx-users] Counter-ion in a initially neutral system Justin Lemkul
[gmx-users] change atom type in ffbonded.itp Justin Lemkul
[gmx-users] Questions about free energy calculation tutorial Justin Lemkul
[gmx-users] Umbrella sampling Justin Lemkul
[gmx-users] Questions about free energy calculation tutorial Justin Lemkul
[gmx-users] Questions about free energy calculation tutorial Justin Lemkul
[gmx-users] Questions about free energy calculation tutorial Justin Lemkul
[gmx-users] GROMACS-5.1.4 vs. GROMACS-5.1.2 Justin Lemkul
[gmx-users] "C compiler accepts -mavx512f... no" (error compiling) Justin Lemkul
[gmx-users] Constant force Justin Lemkul
[gmx-users] Trr file not generated Justin Lemkul
[gmx-users] RV: About Deuterium order parameters Justin Lemkul
[gmx-users] convergence Justin Lemkul
[gmx-users] How to restart mdrun at a specific time from checkpoint Justin Lemkul
[gmx-users] How to restart mdrun at a specific time from checkpoint Justin Lemkul
[gmx-users] (no subject) Justin Lemkul
[gmx-users] (no subject) Justin Lemkul
[gmx-users] g_wham error in umbrella simulation Justin Lemkul
[gmx-users] oplsaa HISE is charged in gmx 5.1.4 and 2016 Justin Lemkul
[gmx-users] Md simulation of protein ligand error. Justin Lemkul
[gmx-users] binding free energy with gromacs2016 Justin Lemkul
[gmx-users] Adding hydrogen atom to specific Glu/Asp carboxyl oxygen atom Justin Lemkul
[gmx-users] sn-2 splitting Justin Lemkul
[gmx-users] Md simulation error Justin Lemkul
[gmx-users] Convergence Justin Lemkul
[gmx-users] Umbrella sampling tutorial WHAM issue Justin Lemkul
[gmx-users] Question regarding error Justin Lemkul
[gmx-users] Convergence Justin Lemkul
[gmx-users] story behind the PCA Justin Lemkul
[gmx-users] Latera Diffusion Justin Lemkul
[gmx-users] Fwd: self-assembly and box size Justin Lemkul
[gmx-users] Fwd: self-assembly and box size Justin Lemkul
[gmx-users] Atomtype SDMSO not found - GROMACS Justin Lemkul
[gmx-users] No interaction between manually added atoms Justin Lemkul
[gmx-users] About Area per lipids in Mixed Membranes Justin Lemkul
[gmx-users] Updated CHARMM36 force field files Justin Lemkul
[gmx-users] pull code and binding free energy Justin Lemkul
[gmx-users] molecule parameterization in charmm36 using GAAMP server Justin Lemkul
[gmx-users] pmf settings Justin Lemkul
[gmx-users] Regarding trjconv Justin Lemkul
[gmx-users] About Area per lipid using Gid-MAT Justin Lemkul
[gmx-users] About Area per lipid using Gid-MAT Continuation... Justin Lemkul
[gmx-users] molecule parameterization in charmm36 using GAAMP server Justin Lemkul
[gmx-users] Free energy calculations with membrane Justin Lemkul
[gmx-users] umbrella sampling distances Justin Lemkul
[gmx-users] About atom references calculating area per lipid Justin Lemkul
[gmx-users] Problems with non standar residue combining Amber and GAFF Justin Lemkul
[gmx-users] Melting temperature for the lipid bilayer Justin Lemkul
[gmx-users] FEP vs PMF Justin Lemkul
[gmx-users] protein-ligand umbrella sampling Justin Lemkul
[gmx-users] Protein-DNA_ligand simulation. Justin Lemkul
[gmx-users] question Justin Lemkul
[gmx-users] Strange in PMF calculation Justin Lemkul
[gmx-users] protein _DNA_ligand simulation Justin Lemkul
[gmx-users] Strange in PMF calculation (Shi Li) Justin Lemkul
[gmx-users] gmx genrestr Justin Lemkul
[gmx-users] FEP vs PMF Justin Lemkul
[gmx-users] Unknown bond_atomtype when trying to use charm27 with cgenff Justin Lemkul
[gmx-users] Free energy calculation Justin Lemkul
[gmx-users] Production run before starting Pulling Justin Lemkul
[gmx-users] Are the v-rescale thermostat and ld-seed suitable with md integrator? Justin Lemkul
[gmx-users] Free energy calculation Justin Lemkul
[gmx-users] Free energy calculation Justin Lemkul
[gmx-users] Termini database for new residue type Justin Lemkul
[gmx-users] Removal of Waters in Hydrophobic Core Justin Lemkul
[gmx-users] Strange in PMF calculation Li, Shi
[gmx-users] Strange in PMF calculation (Shi Li) Shi Li
[gmx-users] Strange in PMF calculation Shi Li
[gmx-users] Problem in PMF simulation Shi Li
[gmx-users] Umbrella sampling tutorial WHAM issue Lindsay, Richard J.
[gmx-users] Question about decomposition of Lennard-Jones contributions in free energy calculations with Gromacs Hannes Loeffler
[gmx-users] MBAR issue Hannes Loeffler
[gmx-users] Regarding trjconv Erik Marklund
[gmx-users] trjconv Erik Marklund
[gmx-users] pdb2gmx and cyclic molecules Nikhil Maroli
[gmx-users] Invalid order for directive molecules Nikhil Maroli
[gmx-users] steered molecular dynamics Nikhil Maroli
[gmx-users] Atomtype SDMSO not found - GROMACS Nikhil Maroli
[gmx-users] Error with a ligand molecule by ATB Nikhil Maroli
[gmx-users] GTX 1070 Performance Nikhil Maroli
[gmx-users] GTX 1070 Performance Nikhil Maroli
[gmx-users] Gromacs Graphics card support Nikhil Maroli
[gmx-users] DSSP Error Nikhil Maroli
[gmx-users] protein-ligand umbrella sampling Nikhil Maroli
[gmx-users] umbrella sampling pulling direction Nikhil Maroli
[gmx-users] Neighbor searching artifacts in permittivity when using shift Julian Michalowsky
[gmx-users] Gomacs and multiple GPU Alexis Michon
[gmx-users] Pull code - two reaction coordinates Dariush Mohammadyani
[gmx-users] protein-ligand umbrella sampling abhisek Mondal
[gmx-users] protein-ligand umbrella sampling abhisek Mondal
[gmx-users] protein-ligand umbrella sampling abhisek Mondal
[gmx-users] setting up a pull vec abhisek Mondal
[gmx-users] setting up a pull vec abhisek Mondal
[gmx-users] setting up a pull vec abhisek Mondal
[gmx-users] PME Moradzadeh, Alireza
[gmx-users] Unable to compile plug-in support for gromacs 5.1.2 Christopher Neale
[gmx-users] Melting temperature for the lipid bilayer Christopher Neale
[gmx-users] Unable to compile plug-in support for gromacs 5.1.2 Christopher Neale
[gmx-users] Melting temperature for the lipid bilayer Christopher Neale
[gmx-users] Unable to compile plug-in support for gromacs 5.1.2 Christopher Neale
[gmx-users] Unable to compile plug-in support for gromacs 5.1.2 Christopher Neale
[gmx-users] Unable to compile plug-in support for gromacs 5.1.2 Christopher Neale
[gmx-users] gmx distance -- gmx: double free or corruption Christopher Neale
[gmx-users] gmx distance -- gmx: double free or corruption Christopher Neale
[gmx-users] Removal of Waters in Hydrophobic Core Christopher Neale
[gmx-users] setting up a pull vec Christopher Neale
[gmx-users] setting up a pull vec Christopher Neale
[gmx-users] The time need for each window in umbrella sampling Christopher Neale
[gmx-users] Removal of Waters in Hydrophobic Core Christopher Neale
[gmx-users] Poor sampling in PMF at some points Christopher Neale
[gmx-users] Removal of Waters in Hydrophobic Core Christopher Neale
[gmx-users] Implicit solvent improvement in Gromacs 5.1.2 Hai Nguyen
[gmx-users] "C compiler accepts -mavx512f... no" (error compiling) Jacob Nowatzke
[gmx-users] Can't locate AMD SDK opencl, among else, during compile Jacob Nowatzke
[gmx-users] Cylinder option in pull code O'Neill, David
[gmx-users] Energy Minimization Mishelle Oña
[gmx-users] Energy Minimization Mishelle Oña
[gmx-users] Trr file not generated Mishelle Oña
[gmx-users] binding free energy with gromacs2016 Qasim Pars
[gmx-users] binding free energy with gromacs2016 Qasim Pars
[gmx-users] pull code and binding free energy Qasim Pars
[gmx-users] pmf settings Qasim Pars
[gmx-users] Unknown bond_atomtype when trying to use charm27 with cgenff Jonathan Phillips
[gmx-users] Unknown bond_atomtype when trying to use charm27 with cgenff Jonathan Phillips
[gmx-users] Melting temperature for the lipid bilayer Thomas Piggot
[gmx-users] Order parameters negative value Thomas Piggot
[gmx-users] Regarding trjconv Gregory Poon
[gmx-users] lennard-jones 9-3 wall ( Gromacs & LAMMPS ) SaeeD PourasaD
[gmx-users] Can't locate AMD SDK opencl, among else, during compile Szilárd Páll
[gmx-users] GTX 1070 Performance Szilárd Páll
[gmx-users] Center on bilayer Gmx QA
[gmx-users] Post Permission Sanim Rahman
[gmx-users] Removal of Waters in Hydrophobic Core Sanim Rahman
[gmx-users] Removal of Waters in Hydrophobic Core Sanim Rahman
[gmx-users] Removal of Waters in Hydrophobic Core Sanim Rahman
[gmx-users] Removal of Waters in Hydrophobic Core Sanim Rahman
[gmx-users] Fwd: self-assembly and box size Mohsen Ramezanpour
[gmx-users] Fwd: self-assembly and box size Mohsen Ramezanpour
[gmx-users] Fwd: self-assembly and box size Mohsen Ramezanpour
[gmx-users] molecule parameterization in charmm36 using GAAMP server Mohsen Ramezanpour
[gmx-users] molecule parameterization in charmm36 using GAAMP server Mohsen Ramezanpour
[gmx-users] Lattice distance for HII phase Mohsen Ramezanpour
[gmx-users] Melting temperature for the lipid bilayer Mohsen Ramezanpour
[gmx-users] question Mohsen Ramezanpour
[gmx-users] Melting temperature for the lipid bilayer Mohsen Ramezanpour
[gmx-users] Melting temperature for the lipid bilayer Mohsen Ramezanpour
[gmx-users] Melting temperature for the lipid bilayer Mohsen Ramezanpour
[gmx-users] Melting temperature for the lipid bilayer Mohsen Ramezanpour
[gmx-users] Melting temperature for the lipid bilayer Mohsen Ramezanpour
[gmx-users] Order Parameter with an all-atom force field Mohsen Ramezanpour
[gmx-users] topolbuild ( Failing to read oxygen in H2O ) Ray, Bruce D
[gmx-users] topolbuild ( Failing to read oxygen in H2O ) Ray, Bruce D
[gmx-users] Trajectories not centered Jan Riehm
[gmx-users] Fwd: Error-File must be an ascii script RAHUL SURESH
[gmx-users] Fwd: Error-File must be an ascii script RAHUL SURESH
[gmx-users] Fwd: Error-File must be an ascii script RAHUL SURESH
[gmx-users] Fwd: Error-File must be an ascii script RAHUL SURESH
[gmx-users] Fwd: Error-File must be an ascii script RAHUL SURESH
[gmx-users] question Catarina A. Carvalheda dos Santos
[gmx-users] MPI on single quad-core Steve Seibold
[gmx-users] Question regarding error Marko Sever
[gmx-users] gangle function to calculate the angle of the vector with the x and y axes Yan Shen
[gmx-users] The Berendsen thermostat does not generate the correct kinetic energy distribution. Marlon Sidore
[gmx-users] How to describe the Dynamic equilibrium between two states? Nima Soltani
[gmx-users] How to describe dynamic equilibrium between two states? Nima Soltani
[gmx-users] Protein-DNA_ligand simulation. Andrea Spitaleri
[gmx-users] Question about decomposition of Lennard-Jones contributions in free energy calculations with Gromacs David van der Spoel
[gmx-users] Hydrophobic interaction analysis David van der Spoel
[gmx-users] Liquid-liquid interface and electric field David van der Spoel
[gmx-users] Question about decomposition of Lennard-Jones contributions in free energy calculations with Gromacs David van der Spoel
[gmx-users] Liquid-liquid interface and electric field David van der Spoel
[gmx-users] molecule parameterization in charmm36 using GAAMP server David van der Spoel
[gmx-users] Liquid-liquid interface and electric field David van der Spoel
[gmx-users] Liquid-liquid interface and electric field David van der Spoel
[gmx-users] viscosity and surface tension David van der Spoel
[gmx-users] topolbuild ( Failing to read oxygen in H2O ) David van der Spoel
[gmx-users] Specific Heat from gmx dos David van der Spoel
[gmx-users] Atomtype SDMSO not found - GROMACS Manasa Surakala
[gmx-users] Atomtype SDMSO not found - GROMACS Manasa Surakala
[gmx-users] how to find energy barrier between two cluster centroids? Seera Suryanarayana
[gmx-users] doubt in PCA? Seera Suryanarayana
[gmx-users] story behind the PCA Seera Suryanarayana
[gmx-users] Melting temperature for the lipid bilayer Piggot T.
[gmx-users] g_energy error Ming Tang
[gmx-users] gromacs build options Arnauld Robert Tapa
[gmx-users] Building metalloprotein topology? Timofey Tyugashev
[gmx-users] qmmm Timofey Tyugashev
[gmx-users] Protein simulation, improve GPU/CPU ratio Matilde Viegas
[gmx-users] The Berendsen thermostat does not generate the correct kinetic energy distribution. Diogo Vila Viçosa
[gmx-users] Counter-ion in a initially neutral system Quyen V. Vu
[gmx-users] fABMACS: a new tool for free energy calculations Parker de Waal
[gmx-users] Convergence Billy Williams-Noonan
[gmx-users] FEP vs PMF Billy Williams-Noonan
[gmx-users] FEP vs PMF Billy Williams-Noonan
[gmx-users] FEP vs PMF Billy Williams-Noonan
[gmx-users] FEP vs PMF Billy Williams-Noonan
[gmx-users] FEP vs PMF Billy Williams-Noonan
[gmx-users] Different RMSD plots when either *.gro or *.tpr files are used Billy Williams-Noonan
[gmx-users] Free energy calculation Billy Williams-Noonan
[gmx-users] Problem in PMF simulation Billy Williams-Noonan
[gmx-users] Termini database for new residue type Tong Xinjie
[gmx-users] Termini database for new residue type Tong Xinjie
[gmx-users] add bonds in tdb Tong Xinjie
[gmx-users] About Deuterium order parameters Poncho Arvayo Zatarain
[gmx-users] RV: About Deuterium order parameters Poncho Arvayo Zatarain
[gmx-users] About Area per lipids in Mixed Membranes Poncho Arvayo Zatarain
[gmx-users] About Area per lipid using Gid-MAT Poncho Arvayo Zatarain
[gmx-users] About Area per lipid using Gid-MAT Continuation... Poncho Arvayo Zatarain
[gmx-users] About atom references calculating area per lipid Poncho Arvayo Zatarain
[gmx-users] grp 1 does not have same number of elements as grp 1 Poncho Arvayo Zatarain
[gmx-users] grp 1 does not have same number of elements as grp 1 Poncho Arvayo Zatarain
[gmx-users] Order parameters negative value Poncho Arvayo Zatarain
[gmx-users] Orienting molecule in a correct direction faride badalkhani
[gmx-users] The time need fir each window in umbrella sampling faride badalkhani
[gmx-users] The time need for each window in umbrella sampling faride badalkhani
[gmx-users] The time need for each window in umbrella sampling faride badalkhani
[gmx-users] Production run before starting Pulling faride badalkhani
[gmx-users] change angle type in ffbonded.itp milad bagheri
[gmx-users] GROMACS-5.1.4 vs. GROMACS-5.1.2 amitbehra at chemeng.iisc.ernet.in
[gmx-users] gmx do_dssp amitbehra at chemeng.iisc.ernet.in
[gmx-users] keeping the pitch of helix constant amitbehra at chemeng.iisc.ernet.in
[gmx-users] gmx genrestr amitbehra at chemeng.iisc.ernet.in
[gmx-users] Adding hydrogen atom to specific Glu/Asp carboxyl oxygen atom Dawid das
[gmx-users] Adding hydrogen atom to specific Glu/Asp carboxyl oxygen atom Dawid das
[gmx-users] Different RMSD plots when either *.gro or *.tpr files are used Dawid das
[gmx-users] Questions about free energy calculation tutorial gozde ergin
[gmx-users] Questions about free energy calculation tutorial gozde ergin
[gmx-users] Questions about free energy calculation tutorial gozde ergin
[gmx-users] Questions about free energy calculation tutorial gozde ergin
[gmx-users] Questions about free energy calculation tutorial gozde ergin
[gmx-users] Questions about free energy calculation tutorial gozde ergin
[gmx-users] Questions about free energy calculation tutorial gozde ergin
[gmx-users] Questions about free energy calculation tutorial gozde ergin
[gmx-users] Questions about free energy calculation tutorial gozde ergin
[gmx-users] MBAR issue gozde ergin
[gmx-users] Umbrella Sampling gozde ergin
[gmx-users] Questions about free energy calculation tutorial gozde ergin
[gmx-users] Questions about free energy calculation tutorial gozde ergin
[gmx-users] Umbrella sampling m g
[gmx-users] Constant force m g
[gmx-users] convergence m g
[gmx-users] sn-2 splitting m g
[gmx-users] sn-2 splitting m g
[gmx-users] Convergence m g
[gmx-users] Latera Diffusion m g
[gmx-users] gmx insert-molecules not adding the required number of molecules soumadwip ghosh
[gmx-users] MD simulations of two chains protein tasneem kausar
[gmx-users] MD simulations of two chains protein tasneem kausar
[gmx-users] (no subject) tasneem kausar
[gmx-users] DSSP Error masoud keramati
[gmx-users] DSSP Erorr masoud keramati
[gmx-users] Md simulation of protein ligand error. maria khan
[gmx-users] Md simulation error maria khan
[gmx-users] Md simulation error maria khan
[gmx-users] Md simulation trajectory Analysis. maria khan
[gmx-users] Md simulation H-atom trajectory analysis. maria khan
[gmx-users] Protein-DNA_ligand simulation. maria khan
[gmx-users] protein _DNA_ligand simulation maria khan
[gmx-users] PhD position at MEMPHYS: Centre for Biomembrane Physics, Denmark himanshu khandelia
[gmx-users] Tutorials to apply NMR data on Gromacs calculations of protein struture jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] g_wham error in umbrella simulation diana p
[gmx-users] g_wham error in umbrella simulation diana p
[gmx-users] relaxation time and decay time roshanak starlight
[gmx-users] add new residue ‪sky sky‬ ‪
[gmx-users] change angle type in ffbonded.itp ‪sky sky‬ ‪
[gmx-users] change atom type in ffbonded.itp ‪sky sky‬ ‪
[gmx-users] change atom type in ffbonded.itp ‪sky sky‬ ‪
[gmx-users] topolbuild ( Failing to read oxygen in H2O ) 大木啓輔
[gmx-users] topolbuild ( Failing to read oxygen in H2O ) 大木啓輔
[gmx-users] What do parameters in topology file mean ? 大木啓輔
[gmx-users] What do parameters in topology file mean ? 大木啓輔
[gmx-users] topolbuild ( Failing to read oxygen in H2O ) 大木啓輔
[gmx-users] How to restart mdrun at a specific time from checkpoint 张慧玲
[gmx-users] How to restart mdrun at a specific time from checkpoint 张慧玲
[gmx-users] How to restart mdrun at a specific time from checkpoint 张慧玲
[gmx-users] Error with a ligand molecule by ATB 이명기
[gmx-users] Error with a ligand molecule by ATB 이명기

Last message date: Wed Nov 30 19:42:15 CET 2016
Archived on: Wed Nov 30 19:42:16 CET 2016

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