September 2017 Archives by author

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Starting: Fri Sep 1 07:20:27 CEST 2017
Ending: Sat Sep 30 10:22:48 CEST 2017
Messages: 511

[gmx-users] regarding Abhinav Srivastava (P14CHM002)
[gmx-users] regarding hydrogen bond correlation function for Cdd for TIP4P/2005 water model Abhinav Srivastava (P14CHM002)
[gmx-users] regarding hydrogen bond correlation function for Cdd for TIP4P/2005 water model Abhinav Srivastava (P14CHM002)
[gmx-users] Modeling of the shear flow of the liquid using DEFORM Own 12121325
[gmx-users] On the setting tau_t for SD integrator for membrane protein simulation Own 12121325
[gmx-users] Set up the deformation rates for DEFORM Own 12121325
[gmx-users] Set up the deformation rates for DEFORM Own 12121325
[gmx-users] NPT or NPgT ensemble simulation for shear deformations Own 12121325
[gmx-users] Simulation in NPgT ensemble Own 12121325
[gmx-users] Simulation in NPgT ensemble Own 12121325
[gmx-users] Simulation in NPgT ensemble Own 12121325
[gmx-users] Regarding NPT simulation and box length variation Mark Abraham
[gmx-users] Regarding NPT simulation and box length variation Mark Abraham
[gmx-users] g_mmpbsa compilation error Mark Abraham
[gmx-users] g_mmpbsa compilation error Mark Abraham
[gmx-users] Energy drift combining tabulated potentials and group cut-off. Mark Abraham
[gmx-users] Energy drift combining tabulated potentials and group cut-off. Mark Abraham
[gmx-users] Regarding position restraining in nvt.mdp and npt.mdp files Mark Abraham
[gmx-users] Regarding position restraining in nvt.mdp and npt.mdp files Mark Abraham
[gmx-users] Energy drift combining tabulated potentials and group cut-off. Mark Abraham
[gmx-users] Gromacs 2016.3 MPI Message truncated error Mark Abraham
[gmx-users] GPU-accelerated EM Mark Abraham
[gmx-users] Running multiple Gromacs simulations on the same node Mark Abraham
[gmx-users] Listed nonbonded interaction between particles beyond the table limit. Mark Abraham
[gmx-users] ATOMTYPES directive Mark Abraham
[gmx-users] ATOMTYPES directive Mark Abraham
[gmx-users] Improper dihedral angle: -30 degree or (360-30) degree Mark Abraham
[gmx-users] Improper dihedral angle: -30 degree or (360-30) degree Mark Abraham
[gmx-users] Protein break after simulation Mark Abraham
[gmx-users] Fatal error : Domain Decomposition Mark Abraham
[gmx-users] dielectric constant -reg Mark Abraham
[gmx-users] gromacs error Mark Abraham
[gmx-users] DSSP executable Mark Abraham
[gmx-users] DSSP executable Mark Abraham
[gmx-users] dielectric constant -reg Mark Abraham
[gmx-users] dielectric constant -reg Mark Abraham
[gmx-users] libgomp: Thread creation failed: Cannot allocate memory Mark Abraham
[gmx-users] dielectric constant -reg Mark Abraham
[gmx-users] error sharing libraries...gromacs error Mark Abraham
[gmx-users] error sharing libraries...gromacs error Mark Abraham
[gmx-users] gromacs error Mark Abraham
[gmx-users] .XTC file could not be found after simulation completion Mark Abraham
[gmx-users] .XTC file could not be found after simulation completion Mark Abraham
[gmx-users] problem with dihedral restraints in gromacs 5.1.4. Mark Abraham
[gmx-users] gmx error Mark Abraham
[gmx-users] GROMACS 2016.4 released Mark Abraham
[gmx-users] what is the difference between gmx mdrun and gmx tune_pme Mark Abraham
[gmx-users] Why can't it be called Gromacs 2017 ? Re: GROMACS 2016.4 released (Mark Abraham) : gromacs.org_gmx-users Digest, Vol 161, Issue 65 Mark Abraham
[gmx-users] Why can't it be called Gromacs 2017 ? Re: GROMACS 2016.4 released (Mark Abraham) : gromacs.org_gmx-users Digest, Vol 161, Issue 65 Mark Abraham
[gmx-users] mpirun noticed that process rank 7 with PID 19160 on node compute-0-28.local exited on signal 11 (Segmentation fault). Mark Abraham
[gmx-users] mpirun noticed that process rank 7 with PID 19160 on node compute-0-28.local exited on signal 11 (Segmentation fault). Mark Abraham
[gmx-users] gmx_mpi command line in version 5.1.4 Mark Abraham
[gmx-users] Gromos54a7 electrostatics interactions ? Mark Abraham
[gmx-users] compilation of gromacs 2016.3 or 4 with C compiler flag -fdebug-prefix-map=/build/gromacs-GTZ9iZ/gromacs-2016.1=. Mark Abraham
[gmx-users] compilation of gromacs 2016.3 or 4 with C compiler flag -fdebug-prefix-map=/build/gromacs-GTZ9iZ/gromacs-2016.1=. Mark Abraham
[gmx-users] wall time for every 1000 steps in simulation - reg Mark Abraham
[gmx-users] wall time for every 1000 steps in simulation - reg Mark Abraham
[gmx-users] Group NS scheme parameter for 2016.3 version Mark Abraham
[gmx-users] Group NS scheme parameter for 2016.3 version Mark Abraham
[gmx-users] Fwd: Calculating nonbonded energy Mark Abraham
[gmx-users] How to correctly setup gmx_mpi mdrun Mark Abraham
[gmx-users] restrained md_coordinate issue Mark Abraham
[gmx-users] Necessary files to restart/continue REMD Mark Abraham
[gmx-users] Regarding setting up the simulation box Mark Abraham
[gmx-users] Equilibration at each temperature in simmulated annealing Mark Abraham
[gmx-users] Equilibration at each temperature in simmulated annealing Mark Abraham
[gmx-users] Group NS scheme parameter for 2016.3 version Mark Abraham
[gmx-users] Group NS scheme parameter for 2016.3 version Mark Abraham
[gmx-users] Equilibration at each temperature in simmulated annealing Mark Abraham
[gmx-users] Equilibration at each temperature in simmulated annealing Mark Abraham
[gmx-users] Problems with make_ndx dealing with big systems Mark Abraham
[gmx-users] Free Energy Calculations: Error during minimization step. Abhishek Acharya
[gmx-users] Free Energy Calculations: Error during minimization step. Abhishek Acharya
[gmx-users] Free Energy Calculations: Error during minimization step. Abhishek Acharya
[gmx-users] Free Energy Calculations: Error during minimization step. Abhishek Acharya
[gmx-users] Free Energy Calculations: Error during minimization step. Abhishek Acharya
[gmx-users] Free Energy Calculations: Error during minimization step. Abhishek Acharya
[gmx-users] gmx insert-molecules not inserting molecules Souparno Adhikary
[gmx-users] Coordinates not matching with topology file Souparno Adhikary
[gmx-users] Blank Coordinate File Souparno Adhikary
[gmx-users] Merging different topology files Momin Ahmad
[gmx-users] Fwd: Merging different topology files Momin Ahmad
[gmx-users] Merging different topology files Momin Ahmad
[gmx-users] Merging different topology files Momin Ahmad
[gmx-users] protein ligand faraway from one another Fakhar Alam
[gmx-users] GPU-accelerated performance Alex
[gmx-users] GPU-accelerated EM Alex
[gmx-users] GPU-accelerated EM Alex
[gmx-users] Regarding box length variation after npt and production md run Alex
[gmx-users] Module for spectroscopy analysis Joel Awuah
[gmx-users] New files after simulation run Syed Azeem
[gmx-users] Using "gmx msd" Wes Barnett
[gmx-users] GPU-accelerated performance Wes Barnett
[gmx-users] successive removal of position restrain? Wes Barnett
[gmx-users] Calculating hydrogen bonds along the length of the Bilayer Wes Barnett
[gmx-users] gromacs installation Wes Barnett
[gmx-users] Running multiple Gromacs simulations on the same node Wes Barnett
[gmx-users] Free Energy Calculations: Error during minimization step. Wes Barnett
[gmx-users] Free Energy Calculations: Error during minimization step. Wes Barnett
[gmx-users] gromacs error Wes Barnett
[gmx-users] Free Energy Calculations: Error during minimization step. Wes Barnett
[gmx-users] Molecule leave from the simulation box Wes Barnett
[gmx-users] compilation of gromacs 2016.3 or 4 with C compiler flag -fdebug-prefix-map=/build/gromacs-GTZ9iZ/gromacs-2016.1=. Wes Barnett
[gmx-users] compilation of gromacs 2016.3 or 4 with C compiler flag -fdebug-prefix-map=/build/gromacs-GTZ9iZ/gromacs-2016.1=. Wes Barnett
[gmx-users] manually adding non-bonded interactions based on atom number to topology file Wes Barnett
[gmx-users] manually adding non-bonded interactions based on atom number to topology file Wes Barnett
[gmx-users] manually adding non-bonded interactions based on atom number to topology file Wes Barnett
[gmx-users] Integrator sd and pull code possible. Marvin Philipp Bernhardt
[gmx-users] how to generate a trr file Subhomoi Borkotoky
[gmx-users] COM-RDF calculation Maghesree Chakraborty
[gmx-users] gromacs-error.docx Vidya R (via Google Drive)
[gmx-users] Is amber ff compatible with user-specified potential functions? Du, Yu
[gmx-users] Is amber ff compatible with user-specified potential functions? Du, Yu
[gmx-users] Is amber ff compatible with user-specified potential functions? Du, Yu
[gmx-users] Group NS scheme parameter for 2016.3 version Du, Yu
[gmx-users] Group NS scheme parameter for 2016.3 version Du, Yu
[gmx-users] Group NS scheme parameter for 2016.3 version Du, Yu
[gmx-users] Group NS scheme parameter for 2016.3 version Du, Yu
[gmx-users] manually adding non-bonded interactions based on atom number to topology file Du, Yu
[gmx-users] protein ligand faraway from one another Du, Yu
[gmx-users] manually adding non-bonded interactions based on atom number to topology file Du, Yu
[gmx-users] Elegent way to continue md or trjcat continue trajectory Du, Yu
[gmx-users] CLOSED and DUPLICATED Re: Elegent way to continue md or trjcat continue trajectory Du, Yu
[gmx-users] purpose of step pdb files during MD Vedat Durmaz
[gmx-users] purpose of step pdb files during MD Vedat Durmaz
[gmx-users] purpose of step pdb files during MD Vedat Durmaz
[gmx-users] Changes in the simulation box after the production run Mahsa E
[gmx-users] Changes in the simulation box after the production run Mahsa E
[gmx-users] Changes in the simulation box after the production run Mahsa E
[gmx-users] Changes in the simulation box after the production run Mahsa E
[gmx-users] Molecule leave from the simulation box Sameer Edirisinghe
[gmx-users] average pressure Mahboobeh Eslami
[gmx-users] average pressure Mahboobeh Eslami
[gmx-users] Equilibration ÁLVARO RODRIGO RUIZ FERNÁNDEZ
[gmx-users] Ionic liquid simulation problem Agatha Faria
[gmx-users] Ionic liquid simulation problem Agatha Faria
[gmx-users] Gromacs 2016.3 MPI Message truncated error Farkas-Pall, Kristof
[gmx-users] distance/bonds restrains in gromacs2016.3 with domain decomposition Yulian Gavrilov
[gmx-users] distance/bonds restrains in gromacs2016.3 with domain decomposition Yulian Gavrilov
[gmx-users] distance/bonds restrains in gromacs2016.3 with domain decomposition Yulian Gavrilov
[gmx-users] libgomp: Thread creation failed: Cannot allocate memory Neha Gupta
[gmx-users] Running multiple Gromacs simulations on the same node MING HA
[gmx-users] Running multiple Gromacs simulations on the same node MING HA
[gmx-users] Running multiple Gromacs simulations on the same node MING HA
[gmx-users] selecting atoms in index file Hermann, Johannes
[gmx-users] DPOSRES not working Hermann, Johannes
[gmx-users] DPOSRES not working Hermann, Johannes
[gmx-users] Visualization output of gmx bar: histogram.xvg Hermann, Johannes
[gmx-users] residue number in secondary structure plot Emran Heshmati
[gmx-users] residue number in secondary structure plot Emran Heshmati
[gmx-users] Free energy calculation Sheikh Imamul Hossain
[gmx-users] Free energy calculation Sheikh Imamul Hossain
[gmx-users] Protein break after simulation ISHRAT JAHAN
[gmx-users] Protein break after simulation ISHRAT JAHAN
[gmx-users] Protein break after simulation ISHRAT JAHAN
[gmx-users] Protein break after simulation ISHRAT JAHAN
[gmx-users] Protein break after simulation ISHRAT JAHAN
[gmx-users] Protein break after simulation ISHRAT JAHAN
[gmx-users] Protein break after simulation ISHRAT JAHAN
[gmx-users] Why can't it be called Gromacs 2017 ? Re: GROMACS 2016.4 released (Mark Abraham) : gromacs.org_gmx-users Digest, Vol 161, Issue 65 Adarsh V. K.
[gmx-users] Why can't it be called Gromacs 2017 ? Re: GROMACS 2016.4 released (Mark Abraham) : gromacs.org_gmx-users Digest, Vol 161, Issue 65 Adarsh V. K.
[gmx-users] autocorrelation function and residence time Tasneem Kausar
[gmx-users] autocorrelation function and residence time Tasneem Kausar
[gmx-users] autocorrelation function and residence time Tasneem Kausar
[gmx-users] autocorrelation function and residence time Tasneem Kausar
[gmx-users] gmx error Rana Rehan Khalid
[gmx-users] md simulation for magnetic nanomaterials Mohammad Zahidul Hossain Khan
[gmx-users] Using the Pull Code to Restrain Ice Daniel Kozuch
[gmx-users] Using the Pull Code to Restrain an Ice Layer Daniel Kozuch
[gmx-users] Free Energy Calculations with Position Restraints Daniel Kozuch
[gmx-users] Topology and co-ordinates do not match Peter Kroon
[gmx-users] Topology and co-ordinates do not match Peter Kroon
[gmx-users] Topology and co-ordinates do not match Peter Kroon
[gmx-users] gencof - creating inverted double bilayer systems Kutzner, Carsten
[gmx-users] gmx mindist Justin Lemkul
[gmx-users] umbrella sampling Justin Lemkul
[gmx-users] average pressure Justin Lemkul
[gmx-users] Ionic liquid simulation problem. Justin Lemkul
[gmx-users] successive removal of position restrain? Justin Lemkul
[gmx-users] gromacs ligand topology file for "GNP" Justin Lemkul
[gmx-users] purpose of step pdb files during MD Justin Lemkul
[gmx-users] DPOSRES not working Justin Lemkul
[gmx-users] DPOSRES not working Justin Lemkul
[gmx-users] DPOSRES not working Justin Lemkul
[gmx-users] gromacs ligand topology file for "GNP" Justin Lemkul
[gmx-users] Merging different topology files Justin Lemkul
[gmx-users] purpose of step pdb files during MD Justin Lemkul
[gmx-users] gromacs.org_gmx-users Digest, Vol 161, Issue 20 Justin Lemkul
[gmx-users] (no subject) Justin Lemkul
[gmx-users] Merging different topology files Justin Lemkul
[gmx-users] Need help on NVT equilibration for MD simulation of Protein-RNA complex Justin Lemkul
[gmx-users] DNA based protein error Justin Lemkul
[gmx-users] trjconv not able to generated output Justin Lemkul
[gmx-users] trjconv not able to generated output Justin Lemkul
[gmx-users] Merging different topology files Justin Lemkul
[gmx-users] trjconv -fit progressive Justin Lemkul
[gmx-users] Secondary structure content Justin Lemkul
[gmx-users] Fatal error: domain decomposition Justin Lemkul
[gmx-users] Protein break after simulation Justin Lemkul
[gmx-users] Protein break after simulation Justin Lemkul
[gmx-users] Protein break after simulation Justin Lemkul
[gmx-users] Secondary structure content Justin Lemkul
[gmx-users] residue number in secondary structure plot Justin Lemkul
[gmx-users] Improper dihedral angle: -30 degree or (360-30) degree Justin Lemkul
[gmx-users] Display error bars for traj Justin Lemkul
[gmx-users] Protein break after simulation Justin Lemkul
[gmx-users] MD of native complex Justin Lemkul
[gmx-users] Adding ions Justin Lemkul
[gmx-users] Crystallization of NaCl saturated aqueous solution under high temperature of low pressure. Justin Lemkul
[gmx-users] Protein break after simulation Justin Lemkul
[gmx-users] Module for spectroscopy analysis Justin Lemkul
[gmx-users] Crystallization of NaCl saturated aqueous solution under high temperature of low pressure. Justin Lemkul
[gmx-users] Crystallization of NaCl saturated aqueous solution under high temperature of low pressure. Justin Lemkul
[gmx-users] Fwd: Can a mutation make a protein stable - result analysis from GROMACs run Justin Lemkul
[gmx-users] .XTC file could not be found after simulation completion Justin Lemkul
[gmx-users] gmx insert-molecules not inserting molecules Justin Lemkul
[gmx-users] Ionic liquid simulation problem Justin Lemkul
[gmx-users] Ionic liquid simulation problem Justin Lemkul
[gmx-users] Changing position restraints force in GMX Justin Lemkul
[gmx-users] Doubts about rtp, itp and how to modify force fields Justin Lemkul
[gmx-users] Binary mixture Justin Lemkul
[gmx-users] Binary mixture Justin Lemkul
[gmx-users] mpirun noticed that process rank 7 with PID 19160 on node compute-0-28.local exited on signal 11 (Segmentation fault). Justin Lemkul
[gmx-users] Diffusion coefficient Justin Lemkul
[gmx-users] Changes in the simulation box after the production run Justin Lemkul
[gmx-users] conversion of a trajectory from .trr to .gro Justin Lemkul
[gmx-users] Running MD simulations at a particular temperature Justin Lemkul
[gmx-users] Visualization output of gmx bar: histogram.xvg Justin Lemkul
[gmx-users] Topology and co-ordinates do not match Justin Lemkul
[gmx-users] Topology and co-ordinates do not match Justin Lemkul
[gmx-users] extended calculation pdb extracttion query Justin Lemkul
[gmx-users] Simulation of inorganic compounds PbI2 (Lead Iodine) Justin Lemkul
[gmx-users] conversion of a trajectory from .trr to .gro Justin Lemkul
[gmx-users] generating a tpr Justin Lemkul
[gmx-users] distance/bonds restrains in gromacs2016.3 with domain decomposition Justin Lemkul
[gmx-users] p-coupling for inverted hexagonal phase Justin Lemkul
[gmx-users] grompp very slow generating .tpr when excluded bonded neighbours is large Justin Lemkul
[gmx-users] grompp very slow generating .tpr when excluded bonded neighbours is large Justin Lemkul
[gmx-users] p-coupling for inverted hexagonal phase Justin Lemkul
[gmx-users] distance/bonds restrains in gromacs2016.3 with domain decomposition Justin Lemkul
[gmx-users] HPC performance in Gromacs ? Li, J.
[gmx-users] HPC performance in Gromacs ? Li, J.
[gmx-users] HPC performance in Gromacs ? Li, J.
[gmx-users] HPC performance in Gromacs ? Li, J.
[gmx-users] charmm 36 force field for DNA Qinghua Liao
[gmx-users] charmm 36 force field for DNA Qinghua Liao
[gmx-users] compilation of gromacs 2016.3 or 4 with C compiler flag -fdebug-prefix-map=/build/gromacs-GTZ9iZ/gromacs-2016.1=. Claire Loison
[gmx-users] compilation of gromacs 2016.3 or 4 with C compiler flag -fdebug-prefix-map=/build/gromacs-GTZ9iZ/gromacs-2016.1=. Claire Loison
[gmx-users] Ion pair Tuanan Lourenço
[gmx-users] DPOSRES not working Sergio Manzetti
[gmx-users] DPOSRES not working Sergio Manzetti
[gmx-users] DPOSRES not working Sergio Manzetti
[gmx-users] DPOSRES not working Sergio Manzetti
[gmx-users] DPOSRES not working Sergio Manzetti
[gmx-users] DPOSRES not working Sergio Manzetti
[gmx-users] trjconv not able to generated output Sergio Manzetti
[gmx-users] trjconv not able to generated output Sergio Manzetti
[gmx-users] trjconv not able to generated output Sergio Manzetti
[gmx-users] Changing position restraints force in GMX Sergio Manzetti
[gmx-users] *** Spam ? ***Re: Changing position restraints force in GMX Sergio Manzetti
[gmx-users] regarding hydrogen bond correlation function for Cdd for TIP4P/2005 water model Erik Marklund
[gmx-users] Regarding calculation of Lennard-Jones potential Erik Marklund
[gmx-users] autocorrelation function and residence time Erik Marklund
[gmx-users] autocorrelation function and residence time Erik Marklund
[gmx-users] deltaG is positive after FEP Nikhil Maroli
[gmx-users] HPC performance in Gromacs ? Nikhil Maroli
[gmx-users] GPU-accelerated performance Nikhil Maroli
[gmx-users] easy sampling of data Nikhil Maroli
[gmx-users] .XTC file could not be found after simulation completion Nikhil Maroli
[gmx-users] .XTC file could not be found after simulation completion Nikhil Maroli
[gmx-users] .XTC file could not be found after simulation completion Nikhil Maroli
[gmx-users] PMF calculation: molecule though the channel. Nikhil Maroli
[gmx-users] PMF from constant force.. Nikhil Maroli
[gmx-users] Energy decomposition from FEP Nikhil Maroli
[gmx-users] COM-Pulling-Non linearity of pulled group Haidy Metwally
[gmx-users] COM-Pulling-Non linearity of pulled group Haidy Metwally
[gmx-users] COM-pulling Haidy Metwally
[gmx-users] COM-pulling Haidy Metwally
[gmx-users] Regarding TMAO model in gromacs Miner, Jacob Carlson
[gmx-users] Diffusion coefficient Sohaib. Mohammed
[gmx-users] Diffusion coefficient Sohaib. Mohammed
[gmx-users] Diffusion coefficient Sohaib. Mohammed
[gmx-users] unsatisfactory result for kinetic energy using trj ekt and ekr Tushar Ranjan Moharana
[gmx-users] Regarding calculation of Lennard-Jones potential Tushar Ranjan Moharana
[gmx-users] Ion pair André Farias de Moura
[gmx-users] Simulation in NPgT ensemble André Farias de Moura
[gmx-users] Memory allocation error in HPC Joydeep Munshi
[gmx-users] Regarding NPT simulation and box length variation Dilip H N
[gmx-users] Regarding NPT simulation and box length variation Dilip H N
[gmx-users] Regarding position restraining in nvt.mdp and npt.mdp files Dilip H N
[gmx-users] Regarding calculation of Lennard-Jones potential Dilip H N
[gmx-users] Regarding TMAO model in gromacs Dilip H N
[gmx-users] Regarding box length variation after npt and production md run Dilip H N
[gmx-users] Problems with make_ndx dealing with big systems Carlos Navarro
[gmx-users] Problems with make_ndx dealing with big systems Carlos Navarro
[gmx-users] gencof - creating inverted double bilayer systems Carlos Navarro
[gmx-users] Ionic liquid simulation problem. Ednilsom Orestes
[gmx-users] Fwd: Ionic liquid simulation problem. Ednilsom Orestes
[gmx-users] Ionic liquid simulation problem Ednilsom Orestes
[gmx-users] Fatal error: domain decomposition Tamisra Pal
[gmx-users] Fatal error: domain decomposition Tamisra Pal
[gmx-users] Running MD simulations at a particular temperature Pandya, Akash
[gmx-users] Need help on NVT equilibration for MD simulation of Protein-RNA complex Saravanan Parameswaran
[gmx-users] manually adding non-bonded interactions based on atom number to topology file Amanda Parker
[gmx-users] manually adding non-bonded interactions based on atom number to topology file Amanda Parker
[gmx-users] linux or windows Negar Parvizi
[gmx-users] DNA based protein error Anjali Patel
[gmx-users] Crystallization of NaCl saturated aqueous solution under high temperature of low pressure. Yanke Peng
[gmx-users] Crystallization of NaCl saturated aqueous solution under high temperature of low pressure. Yanke Peng
[gmx-users] gromacs.org_gmx-users Digest, Vol 161, Issue 42 Yanke Peng
[gmx-users] Simulation of inorganic compounds PbI2 (Lead Iodine) Yanke Peng
[gmx-users] Doubts about rtp, itp and how to modify force fields Elisa Pieri
[gmx-users] Gromos54a7 electrostatics interactions ? Thomas Piggot
[gmx-users] Gromos54a7 electrostatics interactions ? Thomas Piggot
[gmx-users] HPC performance in Gromacs ? Szilárd Páll
[gmx-users] Incorrect link for release notes of gromacs 2016.3 Szilárd Páll
[gmx-users] Running multiple Gromacs simulations on the same node Szilárd Páll
[gmx-users] GPU-accelerated EM Szilárd Páll
[gmx-users] HPC performance in Gromacs ? Szilárd Páll
[gmx-users] performance Szilárd Páll
[gmx-users] performance Szilárd Páll
[gmx-users] performance Szilárd Páll
[gmx-users] performance Szilárd Páll
[gmx-users] performance Szilárd Páll
[gmx-users] performance Szilárd Páll
[gmx-users] performance Szilárd Páll
[gmx-users] performance Szilárd Páll
[gmx-users] performance Szilárd Páll
[gmx-users] the importance of process/thread affinity, especially in node sharing setups [fork of Re: performance] Szilárd Páll
[gmx-users] the importance of process/thread affinity, especially in node sharing setups [fork of Re: performance] Szilárd Páll
[gmx-users] performance Szilárd Páll
[gmx-users] performance Szilárd Páll
[gmx-users] GPU-Note Szilárd Páll
[gmx-users] GPU-Note Szilárd Páll
[gmx-users] performance issue of GROMACS Szilárd Páll
[gmx-users] performance issue of GROMACS Szilárd Páll
[gmx-users] performance issue of GROMACS Szilárd Páll
[gmx-users] performance issue of GROMACS Szilárd Páll
[gmx-users] gmx_mpi command line in version 5.1.4 Szilárd Páll
[gmx-users] performance Szilárd Páll
[gmx-users] performance Szilárd Páll
[gmx-users] performance Szilárd Páll
[gmx-users] selecting atoms in index file G R
[gmx-users] selecting atoms in index file G R
[gmx-users] gromacs error Vidya R
[gmx-users] error sharing libraries...gromacs error Vidya R
[gmx-users] error sharing libraries...gromacs error Vidya R
[gmx-users] gromacs error Vidya R
[gmx-users] how to fix pme number Vidya R
[gmx-users] gmx tune_pme Vidya R
[gmx-users] what is the difference between gmx mdrun and gmx tune_pme Vidya R
[gmx-users] mpirun noticed that process rank 7 with PID 19160 on node compute-0-28.local exited on signal 11 (Segmentation fault). Vidya R
[gmx-users] mpirun noticed that process rank 7 with PID 19160 on node compute-0-28.local exited on signal 11 (Segmentation fault). Vidya R
[gmx-users] mpirun noticed that process rank 7 with PID 19160 on node compute-0-28.local exited on signal 11 (Segmentation fault). Vidya R
[gmx-users] umbrella sampling Nivedita Rai
[gmx-users] Fwd: umbrella sampling Nivedita Rai
[gmx-users] Fatal error : Domain Decomposition Juriti Rajbangshi
[gmx-users] Doubt about g_dos Varvdekar Bhagyesh Rajendra
[gmx-users] g_mmpbsa compilation error Vytautas Rakeviius
[gmx-users] Error while running perl distances.pl Vytautas Rakeviius
[gmx-users] Error while running perl distances.pl Vytautas Rakeviius
[gmx-users] Error while running perl distances.pl Vytautas Rakeviius
[gmx-users] purpose of step pdb files during MD Vytautas Rakeviius
[gmx-users] p-coupling for inverted hexagonal phase Mohsen Ramezanpour
[gmx-users] p-coupling for inverted hexagonal phase Mohsen Ramezanpour
[gmx-users] p-coupling for inverted hexagonal phase Mohsen Ramezanpour
[gmx-users] p-coupling for inverted hexagonal phase Mohsen Ramezanpour
[gmx-users] deltaG is positive after FEP Dries Van Rompaey
[gmx-users] How to correctly setup gmx_mpi mdrun Zheng Ruan
[gmx-users] Gromacs 2016.3 FLOATING-POINT EXECPTION/DIVIDE-BY_ZERO errors Rainer Rutka
[gmx-users] Gromacs 2016.3 FLOATING-POINT EXECPTION/DIVIDE-BY_ZERO errors Rainer Rutka
[gmx-users] GPU-Note RAHUL SURESH
[gmx-users] GPU-Note RAHUL SURESH
[gmx-users] New files after simulation run RAHUL SURESH
[gmx-users] Incorrect link for release notes of gromacs 2016.3 Åke Sandgren
[gmx-users] 2016.3 build issues Cray/KNL/HPC system, hwloc Sedova, Ada A.
[gmx-users] gmx-hbond-log Shadfar, Shamim
[gmx-users] Energy decomposition from FEP Michael Shirts
[gmx-users] Free energy calculation Michael Shirts
[gmx-users] Adding ions Roshan Shrestha
[gmx-users] Result analysis of protein water Smith, Micholas D.
[gmx-users] Secondary structure content Smith, Micholas D.
[gmx-users] linux or windows Smith, Micholas D.
[gmx-users] Gromacs 2016.3 FLOATING-POINT EXECPTION/DIVIDE-BY_ZERO errors David van der Spoel
[gmx-users] Ion pair David van der Spoel
[gmx-users] Why can't it be called Gromacs 2017 ? Re: GROMACS 2016.4 released (Mark Abraham) : gromacs.org_gmx-users Digest, Vol 161, Issue 65 David van der Spoel
[gmx-users] Energy decomposition from FEP David van der Spoel
[gmx-users] Where can I find Gromos87 forcefield David van der Spoel
[gmx-users] Is amber ff compatible with user-specified potential functions? David van der Spoel
[gmx-users] gencof - creating inverted double bilayer systems David van der Spoel
[gmx-users] Necessary files to restart/continue REMD ABEL Stephane
[gmx-users] what is the difference between gmx mdrun and gmx tune_pme Peter Stern
[gmx-users] Performance of GROMACS 5.1.4 Tomek Stępniewski
[gmx-users] performance issue of GROMACS Tomek Stępniewski
[gmx-users] performance issue of GROMACS Tomek Stępniewski
[gmx-users] performance issue of GROMACS Tomek Stępniewski
[gmx-users] generating a tpr Tomek Stępniewski
[gmx-users] gmx_mpi command line in version 5.1.4 K. Subashini
[gmx-users] gmx_mpi command line in version 5.1.4 K. Subashini
[gmx-users] gmx_mpi command line in version 5.1.4 K. Subashini
[gmx-users] Secondary structure content Sundari
[gmx-users] Secondary structure content Sundari
[gmx-users] problem with NPT simulation Sundari
[gmx-users] successive removal of position restrain? Seera Suryanarayana
[gmx-users] Whether my simulation is conserved? Seera Suryanarayana
[gmx-users] Gromos54a7 electrostatics interactions ? Piggot T.
[gmx-users] Gromos54a7 electrostatics interactions ? Piggot T.
[gmx-users] Topology and co-ordinates do not match Natalie Tatum
[gmx-users] Topology and co-ordinates do not match Natalie Tatum
[gmx-users] Topology and co-ordinates do not match Natalie Tatum
[gmx-users] Topology and co-ordinates do not match Natalie Tatum
[gmx-users] Equilibration at each temperature in simmulated annealing lan hoa Trinh
[gmx-users] Equilibration at each temperature in simmulated annealing lan hoa Trinh
[gmx-users] Listed nonbonded interaction between particles beyond the table limit. Hoa Trinh
[gmx-users] Improper dihedral angle: -30 degree or (360-30) degree Hoa Trinh
[gmx-users] Improper dihedral angle: -30 degree or (360-30) degree Hoa Trinh
[gmx-users] Equilibration at each temperature in simmulated annealing Hoa Trinh
[gmx-users] gmx angle. Select many groups at one time. Hoa Trinh
[gmx-users] Equilibration Dallas Warren
[gmx-users] Diffusion coefficient Dallas Warren
[gmx-users] Changes in the simulation box after the production run Dallas Warren
[gmx-users] Changes in the simulation box after the production run Dallas Warren
[gmx-users] Regarding setting up the simulation box Dallas Warren
[gmx-users] grompp very slow generating .tpr when excluded bonded neighbours is large Dallas Warren
[gmx-users] grompp very slow generating .tpr when excluded bonded neighbours is large Dallas Warren
[gmx-users] grompp very slow generating .tpr when excluded bonded neighbours is large Dallas Warren
[gmx-users] Shear flow with deform option Makoto Yoneya
[gmx-users] umbrella sampling Shaoqi Zhan
[gmx-users] Energy drift combining tabulated potentials and group cut-off. serpercon at alum.us.es
[gmx-users] Energy drift combining tabulated potentials and group cut-off. serpercon at alum.us.es
[gmx-users] Energy drift combining tabulated potentials and group cut-off. serpercon at alum.us.es
[gmx-users] g_mmpbsa compilation error neha chaudhary
[gmx-users] g_mmpbsa compilation error neha chaudhary
[gmx-users] how to generate a trr file marzieh dehghan
[gmx-users] easy sampling of data gangotri dey
[gmx-users] conversion of a trajectory from .trr to .gro gangotri dey
[gmx-users] conversion of a trajectory from .trr to .gro gangotri dey
[gmx-users] gmx_mpi command line in version 5.1.4 gangotri dey
[gmx-users] conversion of a trajectory from .trr to .gro gangotri dey
[gmx-users] trjconv -fit progressive edesantis
[gmx-users] trjconv -fit progressive edesantis
[gmx-users] Display error bars for traj gozde ergin
[gmx-users] Differentiate of aggregation of precipitation in MD simulation gozde ergin
[gmx-users] Calculating hydrogen bonds along the length of the Bilayer atb files
[gmx-users] Where can I find Gromos87 forcefield atb files
[gmx-users] Calculating hydrogen bonds along the length of the& nbsp; & nbsp; & nbsp; & nbsp; Bilayer atb files
[gmx-users] Where can I find Gromos87 forcefield atb files
[gmx-users] Ionic liquid simulation problem soumadwip ghosh
[gmx-users] Coordinates not matching with topology file soumadwip ghosh
[gmx-users] Gromos54a7 electrostatics interactions ? Sim gmx
[gmx-users] Gromos54a7 electrostatics interactions ? Sim gmx
[gmx-users] Gromos54a7 electrostatics interactions ? Sim gmx
[gmx-users] Gromos54a7 electrostatics interactions ? Sim gmx
[gmx-users] gromacs installation vijayakumar gosu
[gmx-users] gromacs.org_gmx-users Digest, Vol 161, Issue 20 vijayakumar gosu
[gmx-users] Regarding setting up the simulation box vijayakumar gosu
[gmx-users] umbrella sampling spss4 at iacs.res.in
[gmx-users] umbrella sampling spss4 at iacs.res.in
[gmx-users] Binary mixture spss4 at iacs.res.in
[gmx-users] Binary mixture spss4 at iacs.res.in
[gmx-users] dielectric constant -reg Meagha ramana kumar
[gmx-users] dielectric constant -reg Meagha ramana kumar
[gmx-users] wall time for every 1000 steps in simulation - reg Meagha ramana kumar
[gmx-users] Simulation in clusters -reg Meagha ramana kumar
[gmx-users] Gromacs error: equilibration phase Deep kumar
[gmx-users] gromacs ligand topology file for "GNP" Deep kumar
[gmx-users] gromacs ligand topology file for "GNP" Deep kumar
[gmx-users] Result analysis of protein water Deep kumar
[gmx-users] Result analysis of protein water Deep kumar
[gmx-users] Result analysis of protein water Deep kumar
[gmx-users] MD of native complex Deep kumar
[gmx-users] Fwd: MD of native complex Deep kumar
[gmx-users] DSSP executable Deep kumar
[gmx-users] DSSP executable Deep kumar
[gmx-users] DSSP executable Deep kumar
[gmx-users] DSSP executable Deep kumar
[gmx-users] Can a SNP mutation make a protein stable - result from GROMACs run Deep kumar
[gmx-users] Can a SNP mutation make a protein stable - result from GROMACs run Deep kumar
[gmx-users] Can a mutation make a protein stable - result analysis from GROMACs run Deep kumar
[gmx-users] Can a mutation make a protein stable - result analysis from GROMACs run Deep kumar
[gmx-users] Fwd: Can a mutation make a protein stable - result analysis from GROMACs run Deep kumar
[gmx-users] extended calculation pdb extracttion query Deep kumar
[gmx-users] extended calculation pdb extracttion query Deep kumar
[gmx-users] Fwd: extended calculation pdb extracttion query Deep kumar
[gmx-users] New files after simulation run Deep kumar
[gmx-users] Cloud based molecular simulations michael mwangi
[gmx-users] Secondary structure content nidhi
[gmx-users] Secondary structure content nidhi
[gmx-users] (no subject) abir paul
[gmx-users] .XTC file could not be found after simulation completion abir paul
[gmx-users] performance gromacs query
[gmx-users] performance gromacs query
[gmx-users] performance gromacs query
[gmx-users] performance gromacs query
[gmx-users] performance gromacs query
[gmx-users] performance gromacs query
[gmx-users] performance gromacs query
[gmx-users] performance gromacs query
[gmx-users] performance gromacs query
[gmx-users] performance gromacs query
[gmx-users] documentation error? gromacs query
[gmx-users] performance gromacs query
[gmx-users] performance gromacs query
[gmx-users] charmm 36 force field for DNA gromacs query
[gmx-users] performance gromacs query
[gmx-users] Fwd: Calculating nonbonded energy Mohan maruthi sena
[gmx-users] problem with dihedral restraints in gromacs 5.1.4. minky son
[gmx-users] restrained md_coordinate issue zaved at tezu.ernet.in
[gmx-users] Error while running perl distances.pl "가디 장데부 고라크스나트"
[gmx-users] Error while running perl distances.pl "가디 장데부 고라크스나트"
[gmx-users] Error while running perl distances.pl "가디 장데부 고라크스나트"

Last message date: Sat Sep 30 10:22:48 CEST 2017
Archived on: Sat Sep 30 10:22:49 CEST 2017

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