November 2012 Archives by date

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Starting: Thu Nov 1 00:34:56 CET 2012
Ending: Fri Nov 30 20:18:53 CET 2012
Messages: 809

[gmx-users] *** Extended Deadline *** Nov 19 CfP: 3rd International Workshop on Model-driven Approaches for Simulation Engineering (Mod4Sim13) part of the Symposium on Theory of Modeling and Simulation SCS SpringSim 2013) Daniele Gianni
[gmx-users] steered pulling code on ligand-receptor complex 范聪
[gmx-users] Re: Re: Pull code with pull_geometry = cylinder generates error: Distance of pull group 1 (4.030185 nm) is larger than 0.49 times the box size (3.012310) Emma Eriksson
[gmx-users] Cholesterol parameters (Charrm36) in GMX David van der Spoel
[gmx-users] Cholesterol parameters (Charrm36) in GMX Yorquant Wang
[gmx-users] Getting the constraint force from the LINCS algorith Tom Kirchner
[gmx-users] Simulation of charged systems Felipe Pineda, PhD
[gmx-users] Defining strongly interdependent dihedral force constants mts503
[gmx-users] fraction of native contacts calculation Erik Marklund
[gmx-users] Cholesterol parameters (Charrm36) in GMX David van der Spoel
[gmx-users] tc-grps in Temperature coupling Ali Alizadeh
[gmx-users] tc-grps in Temperature coupling Justin Lemkul
[gmx-users] regarding converge of system ahmet yıldırım
[gmx-users] regarding converge of system Christopher Neale
[gmx-users] Regarding g_tune_pme optimization Venkat Reddy
[gmx-users] carbohydrate forcefield in gromacs Sanku M
[gmx-users] are wall atoms virtual ? harshaljain950
[gmx-users] Regarding g_tune_pme optimization Carsten Kutzner
[gmx-users] carbohydrate forcefield in gromacs Sai Kumar Ramadugu
[gmx-users] Re, g_rdf Ali Alizadeh
[gmx-users] About APL And Shrunken System Size vidhya sankar
[gmx-users] About APL And Shrunken System Size Justin Lemkul
[gmx-users] why it is so slow Albert
[gmx-users] Re: are wall atoms virtual ? Dr. Vitaly Chaban
[gmx-users] why it is so slow Justin Lemkul
[gmx-users] fraction of native contacts calculation bipin singh
[gmx-users] fraction of native contacts calculation Justin Lemkul
[gmx-users] Re, g_rdf Justin Lemkul
[gmx-users] Re: are wall atoms virtual ? harshaljain950
[gmx-users] fraction of native contacts calculation bipin singh
[gmx-users] fraction of native contacts calculation Sanku M
[gmx-users] fraction of native contacts calculation Oliver Beckstein
[gmx-users] fraction of native contacts calculation bipin singh
[gmx-users] Hessian Unit Yao Yao
[gmx-users] fraction of native contacts calculation bipin singh
[gmx-users] Re: are wall atoms virtual ? Dr. Vitaly Chaban
[gmx-users] regarding converge of system Tsjerk Wassenaar
[gmx-users] T - Annealing at NP - cell expands Steven Neumann
[gmx-users] regarding converge of system ahmet yıldırım
[gmx-users] T - Annealing at NP - cell expands Justin Lemkul
[gmx-users] regarding converge of system Tsjerk Wassenaar
[gmx-users] Freeze group atoms changing position Alex Marshall
[gmx-users] Freeze group atoms changing position Justin Lemkul
[gmx-users] T - Annealing at NP - cell expands Steven Neumann
[gmx-users] I have a problem with my biphasic system Ali Alizadeh
[gmx-users] I have a problem with my biphasic system Justin Lemkul
[gmx-users] Re: Why potential energy not in negative value? shika
[gmx-users] About BoxVector and APL vidhya sankar
[gmx-users] about tc_grps in mdp file... rama david
[gmx-users] Re,I have a problem with my biphasic system Ali Alizadeh
[gmx-users] Simulation of charged systems (2) Felipe Pineda, PhD
[gmx-users] Free energy calculations with BAR and TI Ignacio Fernández Galván
[gmx-users] Multiple protein simulations in a box Rajeswari A.
[gmx-users] Simulation of charged systems (2) XAvier Periole
[gmx-users] Multiple protein simulations in a box rama david
[gmx-users] Free energy calculations with BAR and TI Tom Kirchner
[gmx-users] Multiple protein simulations in a box Justin Lemkul
[gmx-users] about tc_grps in mdp file... Justin Lemkul
[gmx-users] About BoxVector and APL Justin Lemkul
[gmx-users] Re: Why potential energy not in negative value? Justin Lemkul
[gmx-users] T - Annealing at NP - cell expands Justin Lemkul
[gmx-users] Re,I have a problem with my biphasic system Justin Lemkul
[gmx-users] Re,I have a problem with my biphasic system Ali Alizadeh
[gmx-users] about tc_grps in mdp file... rama david
[gmx-users] Re,I have a problem with my biphasic system Justin Lemkul
[gmx-users] cosine content and nonconverged trajectory ahmet yıldırım
[gmx-users] cosine content and nonconverged trajectory Justin Lemkul
[gmx-users] Pull code, Velocity distribution Samadashvili Nino
[gmx-users] why it is so slow Albert
[gmx-users] why it is so slow Justin Lemkul
[gmx-users] Pull code, Velocity distribution Justin Lemkul
[gmx-users] why it is so slow Albert
[gmx-users] why it is so slow Justin Lemkul
[gmx-users] Setting up a complex membrane simulation jonas87
[gmx-users] Setting up a complex membrane simulation Justin Lemkul
[gmx-users] Re: why it is so slow Dr. Vitaly Chaban
[gmx-users] Total energy for a group of molecule Hanne Antila
[gmx-users] Re: Re,I have a problem with my biphasic system Ali Alizadeh
[gmx-users] Re: why it is so slow Albert
[gmx-users] Re: why it is so slow Justin Lemkul
[gmx-users] Setting up a complex membrane simulation Tsjerk Wassenaar
[gmx-users] Re: Re,I have a problem with my biphasic system Justin Lemkul
[gmx-users] Re: why it is so slow Albert
[gmx-users] Re: why it is so slow Dr. Vitaly Chaban
[gmx-users] Re: why it is so slow Justin Lemkul
[gmx-users] Setting up a complex membrane simulation Christopher Neale
[gmx-users] Re: Re,I have a problem with my biphasic system Ali Alizadeh
[gmx-users] g_rms/rmsf: fit vs. nofit Peter C. Lai
[gmx-users] Re: are wall atoms virtual ? Peter C. Lai
[gmx-users] a question related to tpbconv and trjcat Acoot Brett
[gmx-users] a question related to tpbconv and trjcat Justin Lemkul
[gmx-users] Re: Re,I have a problem with my biphasic system Justin Lemkul
[gmx-users] Re: are wall atoms virtual ? harshaljain950
[gmx-users] Re: Multiple protein simulations in a box Rajeswari A.
[gmx-users] Re: Multiple protein simulations in a box Davide Mercadante
[gmx-users] Re: Re,I have a problem with my biphasic system Ali Alizadeh
[gmx-users] Re: Multiple protein simulations in a box Justin Lemkul
[gmx-users] g_rms/rmsf: fit vs. nofit Justin Lemkul
[gmx-users] Total energy for a group of molecule Justin Lemkul
[gmx-users] part of protein in protein complex out of the box (system preparation) -reg venkatesh s
[gmx-users] part of protein in protein complex out of the box (system preparation) -reg Justin Lemkul
[gmx-users] a question on g_hbond Acoot Brett
[gmx-users] GPU warnings Albert
[gmx-users] a question on g_hbond David van der Spoel
[gmx-users] Re: Error in DNA-Simulation Mehdi Bagherpour
[gmx-users] a question on g_hbond Justin Lemkul
[gmx-users] Re: Error in DNA-Simulation Justin Lemkul
[gmx-users] GPU warnings Justin Lemkul
[gmx-users] Error in DNA Simulation Mehdi Bagherpour
[gmx-users] GPU warnings Thomas Evangelidis
[gmx-users] GPU warnings Albert
[gmx-users] libfftw3f.so.3 error known but not able to solve gromacs query
[gmx-users] Error in DNA Simulation Justin Lemkul
[gmx-users] libfftw3f.so.3 error known but not able to solve Justin Lemkul
[gmx-users] libfftw3f.so.3 error known but not able to solve gromacs query
[gmx-users] libfftw3f.so.3 error known but not able to solve Justin Lemkul
[gmx-users] libfftw3f.so.3 error known but not able to solve gromacs query
[gmx-users] g_wham with pull_geometry=position David Peeler
[gmx-users] Free energy calculations with BAR and TI Ignacio Fernández Galván
[gmx-users] on energygrp_excl Acoot Brett
[gmx-users] on energygrp_excl Justin Lemkul
[gmx-users] a question on trajcat settime Acoot Brett
[gmx-users] Re: Multiple protein simulations in a box Rajeswari A.
[gmx-users] a question on trajcat settime Peter C. Lai
[gmx-users] Total energy for a group of molecule Hanne Antila
[gmx-users] tail correction tarak karmakar
[gmx-users] tail correction Justin Lemkul
[gmx-users] g_sgangle akn
[gmx-users] g_sgangle Justin Lemkul
[gmx-users] Simulation of charged systems (2) Felipe Pineda, PhD
[gmx-users] About The Diffusion of Water molecules in Protein Lipid Simulation vidhya sankar
[gmx-users] Pull code, Velocity distribution Samadashvili Nino
[gmx-users] Simulation of charged systems (2) Justin Lemkul
[gmx-users] About The Diffusion of Water molecules in Protein Lipid Simulation Justin Lemkul
[gmx-users] About The Diffusion of Water molecules in Protein Lipid Simulation vidhya sankar
[gmx-users] About The Diffusion of Water molecules in Protein Lipid Simulation Justin Lemkul
[gmx-users] charge groups akn
[gmx-users] Re: g_sgangle akn
[gmx-users] Re:Ka/Kd lloyd riggs
[gmx-users] GPU warnings Szilárd Páll
[gmx-users] why not double precision? Szilárd Páll
[gmx-users] Question about OPLS atomtypes Andrew DeYoung
[gmx-users] GPU warnings Thomas Evangelidis
[gmx-users] charge groups Justin Lemkul
[gmx-users] Re:Ka/Kd Justin Lemkul
[gmx-users] Converting trajectory into tpr file rainy908
[gmx-users] Converting trajectory into tpr file Justin Lemkul
[gmx-users] simulated annealing tarak karmakar
[gmx-users] Re: Diatomic in MeCN NPT (NH and PR) simulation segfaults after 1 us benjfitz
[gmx-users] Creating layers of atoms in the BOX harshaljain950
[gmx-users] simulated annealing Christopher Neale
[gmx-users] PCA Tuba Kilinc
[gmx-users] Simulation of charged systems (2) Felipe Pineda, PhD
[gmx-users] NPT with md-vv + Nose-Hoover + Parinello-Rehman tarak karmakar
[gmx-users] Re: NPT with md-vv + Nose-Hoover + Parinello-Rehman dakoenig
[gmx-users] PCA francesco oteri
[gmx-users] Re: NPT with md-vv + Nose-Hoover + Parinello-Rehman Justin Lemkul
[gmx-users] Re: charge groups akn
[gmx-users] Re:Ka/Kd lloyd riggs
[gmx-users] g_wham with pull_geometry=position Jochen Hub
[gmx-users] Re: Diatomic in MeCN NPT (NH and PR) simulation segfaults after 1 us Justin Lemkul
[gmx-users] Creating layers of atoms in the BOX Justin Lemkul
[gmx-users] Re: charge groups Justin Lemkul
[gmx-users] Re: Diatomic in MeCN NPT (NH and PR) simulation segfaults after 1 us benjfitz
[gmx-users] Re: Diatomic in MeCN NPT (NH and PR) simulation segfaults after 1 us Justin Lemkul
[gmx-users] g_wham with pull_geometry=position David Peeler
[gmx-users] PCA vijaya subramanian
[gmx-users] gromos 45a3 ff Ali Alizadeh
[gmx-users] gromos 45a3 ff Justin Lemkul
[gmx-users] Converting trajectory into tpr file rainy908
[gmx-users] Converting trajectory into tpr file Justin Lemkul
[gmx-users] gromos 45a3 ff Ali Alizadeh
[gmx-users] gromos 45a3 ff Justin Lemkul
[gmx-users] EM and an error: Water molecule starting at atom 5113 can not be settled. Ali Alizadeh
[gmx-users] Converting trajectory into tpr file rainy908
[gmx-users] EM and an error: Water molecule starting at atom 5113 can not be settled. Justin Lemkul
[gmx-users] Water molecule starting at atom 5113 can not be settled. Ali Alizadeh
[gmx-users] Water molecule starting at atom 5113 can not be settled. Justin Lemkul
[gmx-users] Water molecule starting at atom 5113 can not be settled. Ali Alizadeh
[gmx-users] Water molecule starting at atom 5113 can not be settled. Justin Lemkul
[gmx-users] Water molecule starting at atom 5113 can not be settled. Ali Alizadeh
[gmx-users] QM-MM Minimization Jose Tusell
[gmx-users] Problem building Gromacs-4.5.5 on BlueGene/Q Lin, Dejun
[gmx-users] A charge group moved too far between two domain decomposition steps Ali Alizadeh
[gmx-users] A charge group moved too far between two domain decomposition steps Justin Lemkul
[gmx-users] What algorithm does g_sas use? jia jia
[gmx-users] What algorithm does g_sas use? Justin Lemkul
[gmx-users] What algorithm does g_sas use? jia jia
[gmx-users] converting amber distributed parameters to gromacs. Rajiv Gandhi
[gmx-users] converting amber distributed parameters to gromacs. Felipe Pineda, PhD
[gmx-users] Protein at given pH Steven Neumann
[gmx-users] Polarisation model Volker Lesch
[gmx-users] converting amber distributed parameters to gromacs. Rajiv Gandhi
[gmx-users] converting amber distributed parameters to gromacs. Felipe Pineda, PhD
[gmx-users] Polarisation model David van der Spoel
[gmx-users] Polarisation model Volker Lesch
[gmx-users] Polarisation model David van der Spoel
[gmx-users] Protein at given pH Justin Lemkul
[gmx-users] Protein at given pH Steven Neumann
[gmx-users] Protein at given pH Justin Lemkul
[gmx-users] Protein at given pH Steven Neumann
[gmx-users] What algorithm does g_sas use? Matthew Zwier
[gmx-users] Protein at given pH Erik Marklund
[gmx-users] Protein at given pH Steven Neumann
[gmx-users] Protein at given pH Erik Marklund
[gmx-users] Double entries in block structure--problem with SHAKE tarak karmakar
[gmx-users] Running Gromacs in Clusters Marcelo Depolo
[gmx-users] Running Gromacs in Clusters Erik Marklund
[gmx-users] Temperature Histogram Samadashvili Nino
[gmx-users] Running Gromacs in Clusters Marcelo Depolo
[gmx-users] Re: Self-diffusion in high temperature water Jose Ignacio Marquez
[gmx-users] Temperature Histogram Justin Lemkul
[gmx-users] Re: Running Gromacs in Clusters Dr. Vitaly Chaban
[gmx-users] Running Gromacs in Clusters Erik Marklund
[gmx-users] Double entries in block structure--problem with SHAKE Justin Lemkul
[gmx-users] Running Gromacs in Clusters Marcelo Depolo
[gmx-users] Running Gromacs in Clusters Erik Marklund
[gmx-users] What algorithm does g_sas use? jia jia
[gmx-users] Re: Running Gromacs in Clusters Dr. Vitaly Chaban
[gmx-users] Re: Running Gromacs in Clusters Marcelo Depolo
Fwd: [gmx-users] Re: Running Gromacs in Clusters Dr. Vitaly Chaban
[gmx-users] Re: Running Gromacs in Clusters Dr. Vitaly Chaban
[gmx-users] Double entries in block structure--problem with SHAKE tarak karmakar
[gmx-users] comparing gmx GB energy with Amber11 Sandeep Somani
[gmx-users] area per lipid Shima Arasteh
[gmx-users] Re:Ka/Kd lloyd riggs
[gmx-users] Re: Running Gromacs in Clusters Marcelo Depolo
[gmx-users] Freeze group atoms changing position Alex Marshall
[gmx-users] comparing gmx GB energy with Amber11 Per Larsson
[gmx-users] GROMACS with different gcc and FFT versions but one unique *tpr file Thomas Schlesier
[gmx-users] GROMACS with different gcc and FFT versions but one unique *tpr file Carsten Kutzner
[gmx-users] comparing gmx GB energy with Amber11 Sandeep Somani
[gmx-users] constraining multiple types of bonds tarak karmakar
[gmx-users] constraining multiple types of bonds Justin Lemkul
[gmx-users] area per lipid Justin Lemkul
[gmx-users] comparing gmx GB energy with Amber11 Per Larsson
[gmx-users] comparing gmx GB energy with Amber11 Sandeep Somani
[gmx-users] Running Gromacs in Clusters Szilárd Páll
[gmx-users] constraining multiple types of bonds tarak karmakar
[gmx-users] area per lipid Shima Arasteh
[gmx-users] Protein at given pH Tsjerk Wassenaar
[gmx-users] Need parameter file of heme with ligated form Rajiv Gandhi
[gmx-users] line longer than 4095 characters - help Steven Neumann
[gmx-users] how to check the intermediate coordinated even when the simulation is running ananyachatterjee
[gmx-users] pdb2gmx fatal error Marco Gerolin
[gmx-users] how to check the intermediate coordinated even when the simulation is running Kavyashree M
[gmx-users] how to check the intermediate coordinated even when the simulation is running Justin Lemkul
[gmx-users] constraining multiple types of bonds Justin Lemkul
[gmx-users] line longer than 4095 characters - help Justin Lemkul
[gmx-users] GPU warnings Szilárd Páll
[gmx-users] line longer than 4095 characters - help Steven Neumann
[gmx-users] comparing gmx GB energy with Amber11 Per Larsson
[gmx-users] How to avoid dumping trr file? Bao Kai
[gmx-users] REMD with Frozen DNA and Moving Protein saber naderi
[gmx-users] Problem building Gromacs-4.5.5 on BlueGene/Q Christopher Neale
[gmx-users] How to avoid dumping trr file? Christopher Neale
[gmx-users] Calculating the dipole moment vectors of functional groups Andrew DeYoung
[gmx-users] Re: Calculating the dipole moment vectors of functional groups Andrew DeYoung
[gmx-users] line longer than 4095 characters - help Justin Lemkul
[gmx-users] rigid structure afsaneh maleki
[gmx-users] Re:Ka/Kd lloyd riggs
[gmx-users] Problem building Gromacs-4.5.5 on BlueGene/Q Mark Abraham
[gmx-users] REMD with Frozen DNA and Moving Protein Justin Lemkul
[gmx-users] Re:Ka/Kd Justin Lemkul
[gmx-users] comparing gmx GB energy with Amber11 Sandeep Somani
[gmx-users] GPU warnings Szilárd Páll
[gmx-users] Re: g_mindist - reg Raj
[gmx-users] Running Gromacs in Clusters Erik Marklund
[gmx-users] Re: g_mindist - reg Justin Lemkul
[gmx-users] REMD with Frozen DNA and Moving Protein Erik Marklund
[gmx-users] rigid structure Erik Marklund
[gmx-users] ff parameters Ali Alizadeh
[gmx-users] About periodic image of system....... rama david
[gmx-users] problem with MPI Bahar Mehrpuyan
[gmx-users] ff parameters rama david
[gmx-users] ff parameters, Ali Alizadeh
[gmx-users] representation of ice structure Ali Alizadeh
[gmx-users] About periodic image of system....... Justin Lemkul
[gmx-users] ff parameters, Justin Lemkul
[gmx-users] About periodic image of system....... rama david
[gmx-users] ff parameters, rama david
[gmx-users] About Box VEctor vidhya sankar
[gmx-users] About periodic image of system....... Justin Lemkul
[gmx-users] ff parameters, Justin Lemkul
[gmx-users] About Box VEctor Justin Lemkul
[gmx-users] About Box Vector vidhya sankar
[gmx-users] About Box Vector Justin Lemkul
[gmx-users] About periodic image of system....... rama david
[gmx-users] About periodic image of system....... Justin Lemkul
[gmx-users] About Usage of maxwarn option in EM Afer first first Shrinking vidhya sankar
[gmx-users] About periodic image of system....... rama david
[gmx-users] GPU warnings Thomas Evangelidis
[gmx-users] About Usage of maxwarn option in EM Afer first first Shrinking Justin Lemkul
[gmx-users] About periodic image of system....... Justin Lemkul
[gmx-users] Re: Diatomic in MeCN NPT (NH and PR) simulation segfaults after 1 us benjfitz
[gmx-users] constraining multiple types of bonds tarak karmakar
[gmx-users] constraining multiple types of bonds Justin Lemkul
[gmx-users] constraining multiple types of bonds tarak karmakar
[gmx-users] About periodic image of system....... rama david
[gmx-users] Re:Ka/Kd lloyd riggs
[gmx-users] problem with simulation of freezing of water Ali Alizadeh
[gmx-users] problem with simulation of freezing of water Justin Lemkul
[gmx-users] Re:Ka/Kd Justin Lemkul
[gmx-users] About periodic image of system....... Justin Lemkul
[gmx-users] Re:problem with simulation of freezing of water Ali Alizadeh
[gmx-users] Re:problem with simulation of freezing of water Justin Lemkul
[gmx-users] (no subject) Ali Alizadeh
[gmx-users] Re:problem with simulation of freezing of water David van der Spoel
[gmx-users] Re:problem with simulation of freezing of water ran friedman
[gmx-users] problem with simulation of freezing of water Erik Marklund
[gmx-users] problem with MPI Szilárd Páll
[gmx-users] how to restart a stopped simulation ananyachatterjee
[gmx-users] how to restart a stopped simulation Kavyashree M
[gmx-users] how to restart a stopped simulation ananyachatterjee
[gmx-users] Continuous mdrun vs step-by-step mdrun Venkat Reddy
[gmx-users] how to restart a stopped simulation Venkat Reddy
[gmx-users] do_dssp Segmentation fault mshappy1986
[gmx-users] problem with simulation of freezing of water Ali Alizadeh
[gmx-users] Dihedral Parameters for FEP Jose Tusell
[gmx-users] Continuous mdrun vs step-by-step mdrun francesco oteri
[gmx-users] do_dssp Segmentation fault João Henriques
[gmx-users] Continuous mdrun vs step-by-step mdrun Venkat Reddy
[gmx-users] About periodic image of system....... rama david
[gmx-users] About Presence of Water in Hydrophobic core of lipids in NPT equlibration vidhya sankar
[gmx-users] do_dssp Segmentation fault Erik Marklund
[gmx-users] Re: Setting up a complex membrane simulation jonas87
[gmx-users] How to launch mdrun_mpi using g_tune_pme on a cluster Venkat Reddy
[gmx-users] How to launch mdrun_mpi using g_tune_pme on a cluster Justin Lemkul
[gmx-users] About Presence of Water in Hydrophobic core of lipids in NPT equlibration Justin Lemkul
[gmx-users] Re: Setting up a complex membrane simulation Justin Lemkul
[gmx-users] Gromacs 4.6 segmentation fault with mdrun sebastian
[gmx-users] is it possible? Albert
[gmx-users] Error of violate the Second Law of Thermodynamics in Free energy calculation with BAR badamkhatan togoldor
[gmx-users] Question about scaling Thomas Schlesier
[gmx-users] is it possible? Justin Lemkul
[gmx-users] Question about scaling Carsten Kutzner
[gmx-users] Gromacs 4.6 segmentation fault with mdrun sebastian
[gmx-users] compressibility water - TFE mixture jojartb at jgypk.u-szeged.hu
[gmx-users] Gromacs 4.6 segmentation fault with mdrun Szilárd Páll
[gmx-users] Modifying the force field to recognize iron with ligand atoms? Rajiv Gandhi
[gmx-users] mdrun and orca fatal error Anastasia Maslova
[gmx-users] Re: Setting up a complex membrane simulation Christopher Neale
[gmx-users] error : One of the box lengths is smaller than twice the cut-off length sri2201
[gmx-users] calculating lennard-jones interaction Zahra M
[gmx-users] calculating lennard-jones interaction Erik Marklund
[gmx-users] Re: Question about scaling Thomas Schlesier
[gmx-users] Re: Question about scaling Thomas Schlesier
[gmx-users] Modifying the force field to recognize iron with ligand atoms? Justin Lemkul
[gmx-users] error : One of the box lengths is smaller than twice the cut-off length Justin Lemkul
[gmx-users] Re: Question about scaling Carsten Kutzner
[gmx-users] Re: error : One of the box lengths is smaller than twice the cut-off length Dr. Vitaly Chaban
[gmx-users] Re: error : One of the box lengths is smaller than twice the cut-off length Justin Lemkul
[gmx-users] position / distance restraint involving more than one molecule Dr. Vitaly Chaban
[gmx-users] position / distance restraint involving more than one molecule Justin Lemkul
[gmx-users] Re: position / distance restraint involving more than one molecule Dr. Vitaly Chaban
[gmx-users] Re: Segmentation fault, mdrun_mpi Taudt
[gmx-users] Umbrella sampling question Gmx QA
[gmx-users] Ryckeat-Bellemans Potential in Charmm forcefield XUEMING TANG
[gmx-users] Re: Diatomic in MeCN NPT (NH and PR) simulation segfaults after 1 us benjfitz
[gmx-users] calculating lennard-jones interaction Erik Marklund
[gmx-users] Umbrella sampling question Christopher Neale
[gmx-users] Re: Diatomic in MeCN NPT (NH and PR) simulation segfaults after 1 us Justin Lemkul
[gmx-users] Re: hydrophobic contacts Raj
[gmx-users] Ryckeat-Bellemans Potential in Charmm forcefield (XUEMING TANG) ABEL Stephane 175950
[gmx-users] Temperature Histogram Samadashvili Nino
[gmx-users] Temperature Histogram Justin Lemkul
[gmx-users] Re: hydrophobic contacts Justin Lemkul
[gmx-users] Re: hydrophobic contacts francesco oteri
[gmx-users] amino acid color tarak karmakar
[gmx-users] amino acid color Erik Marklund
[gmx-users] Weird result of WHAM Netaly Khazanov
[gmx-users] Re: Umbrella sampling question Gmx QA
[gmx-users] Re: Umbrella sampling question Christopher Neale
[gmx-users] GPU warnings Szilárd Páll
[gmx-users] Ryckeat-Bellemans Potential in Charmm forcefield (XUEMING TANG) XUEMING TANG
[gmx-users] Ryckeat-Bellemans Potential in Charmm forcefield (XUEMING TANG) Justin Lemkul
[gmx-users] is it compatable? Albert
[gmx-users] Weird result of WHAM Justin Lemkul
[gmx-users] Ryckeat-Bellemans Potential in Charmm forcefield (XUEMING TANG) XUEMING TANG
[gmx-users] Re: Umbrella sampling question Erik Marklund
[gmx-users] position restraints & domain decomposition & Some interactions seem to be assigned multiple times : deadly combination Dr. Vitaly Chaban
[gmx-users] problem in running md simulation ananyachatterjee
[gmx-users] problem in running md simulation Venkat Reddy
[gmx-users] Weird result of WHAM Netaly Khazanov
[gmx-users] Weird result of WHAM Jianguo Li
[gmx-users] Weird result of WHAM Netaly Khazanov
[gmx-users] Ryckeat-Bellemans Potential in Charmm forcefield ABEL Stephane 175950
[gmx-users] Dihedral form Laura Leay
[gmx-users] Dihedral form Erik Marklund
[gmx-users] Cannot minimiza - vdwradii.dat ??? Steven Neumann
[gmx-users] Cannot minimiza - vdwradii.dat ??? Justin Lemkul
[gmx-users] Cannot minimiza - vdwradii.dat ??? Steven Neumann
[gmx-users] Cannot minimiza - vdwradii.dat ??? Justin Lemkul
[gmx-users] Cannot minimiza - vdwradii.dat ??? Steven Neumann
[gmx-users] Dihedral form Laura Leay
[gmx-users] is it compatable? Mark Abraham
[gmx-users] About the biotin parameter..... rama david
[gmx-users] Atoms in the .top are not numbered consecutively from 1 Rajiv Gandhi
[gmx-users] About the biotin parameter..... Justin Lemkul
[gmx-users] GPU warnings Thomas Evangelidis
[gmx-users] Atoms in the .top are not numbered consecutively from 1 Justin Lemkul
[gmx-users] GPU warnings Justin Lemkul
[gmx-users] Cannot minimiza - vdwradii.dat ??? Steven Neumann
[gmx-users] Cannot minimiza - vdwradii.dat ??? Justin Lemkul
[gmx-users] Dihedral form Erik Marklund
[gmx-users] Cannot minimiza - vdwradii.dat ??? Steven Neumann
[gmx-users] Cannot minimiza - vdwradii.dat ??? Steven Neumann
[gmx-users] Cannot minimiza - vdwradii.dat ??? Justin Lemkul
[gmx-users] Cannot minimiza - vdwradii.dat ??? Steven Neumann
[gmx-users] Cannot minimiza - vdwradii.dat ??? Justin Lemkul
[gmx-users] Cannot minimiza - vdwradii.dat ??? Steven Neumann
[gmx-users] Cannot minimiza - vdwradii.dat ??? Justin Lemkul
[gmx-users] Cannot minimiza - vdwradii.dat ??? Steven Neumann
[gmx-users] Cannot minimiza - vdwradii.dat ??? Justin Lemkul
[gmx-users] Cannot minimiza - vdwradii.dat ??? Steven Neumann
[gmx-users] Cannot minimiza - vdwradii.dat ??? Steven Neumann
[gmx-users] Fe(2+) nonbonded parameters Steven Neumann
[gmx-users] Fe(2+) nonbonded parameters Justin Lemkul
[gmx-users] Cannot minimiza - vdwradii.dat ??? Justin Lemkul
[gmx-users] Fe(2+) nonbonded parameters Steven Neumann
[gmx-users] Fe(2+) nonbonded parameters Justin Lemkul
[gmx-users] Strange form of RDF curve shch406
[gmx-users] About the biotin parameter..... rama david
[gmx-users] Re: Umbrella sampling question Gmx QA
[gmx-users] Re: Umbrella sampling question Gmx QA
[gmx-users] About the biotin parameter..... rama david
[gmx-users] Re: Strange form of RDF curve Dr. Vitaly Chaban
[gmx-users] Water flow over carbon nanotube shsubram
[gmx-users] About the biotin parameter..... Justin Lemkul
[gmx-users] Re: Strange form of RDF curve Justin Lemkul
[gmx-users] Gromacs 4.6 segmentation fault with mdrun Raf Ponsaerts
[gmx-users] Re: Water flow over carbon nanotube Dr. Vitaly Chaban
[gmx-users] Re: Water flow over carbon nanotube Shankar Subramaniam
[gmx-users] partial charges and radius setting Rajiv Gandhi
[gmx-users] g(r) does not go to 1 at long r -- bug in g_rdf? Pablo Englebienne
[gmx-users] g(r) does not go to 1 at long r -- bug in g_rdf? David van der Spoel
[gmx-users] Strange form of RDF curve David van der Spoel
[gmx-users] Re: g(r) does not go to 1 at long r -- bug in g_rdf? penglebienne
[gmx-users] Fe(2+) nonbonded parameters Steven Neumann
[gmx-users] Re: Umbrella sampling question Erik Marklund
[gmx-users] Bug (?) with FEP while using particle decomposition in charge transformation Alexey Zeifman
[gmx-users] problem in running md simulation ananyachatterjee
[gmx-users] problem in running md simulation Kavyashree M
[gmx-users] problem in running md simulation Justin Lemkul
[gmx-users] GPU warnings Szilárd Páll
[gmx-users] GPU warnings Szilárd Páll
[gmx-users] Re: Umbrella sampling question Gmx QA
[gmx-users] Force vs distance plot in pulling simulation? Gmx QA
[gmx-users] problem in running md simulation Kavyashree M
[gmx-users] NMA Fatal Error Yao Yao
[gmx-users] NMA Fatal Error Justin Lemkul
[gmx-users] Force vs distance plot in pulling simulation? Justin Lemkul
[gmx-users] Fe(2+) nonbonded parameters Justin Lemkul
[gmx-users] partial charges and radius setting Justin Lemkul
[gmx-users] Dihedral form Mark Abraham
[gmx-users] NMA proctocol Yao Yao
[gmx-users] NMA proctocol Justin Lemkul
[gmx-users] Gromacs 4.6 segmentation fault with mdrun Roland Schulz
[gmx-users] Re: hydrophobic contacts Raj
[gmx-users] Force vs distance plot in pulling simulation? Erik Marklund
[gmx-users] Pull code, Velocity distribution Samadashvili Nino
[gmx-users] Re: Force vs distance plot in pulling simulation? Gmx QA
[gmx-users] Fatal error: In the chosen force field there is no residue type for 'GLN' as a starting terminus Atila Petrosian
[gmx-users] Fatal error: In the chosen force field there is no residue type for 'GLN' as a starting terminus David van der Spoel
[gmx-users] simulation with two different force fields shahab shariati
[gmx-users] simulation with two different force fields Justin Lemkul
[gmx-users] Fatal error: In the chosen force field there is no residue type for 'GLN' as a starting terminus Atila Petrosian
[gmx-users] simulation with two different force fields shahab shariati
[gmx-users] simulation with two different force fields Justin Lemkul
[gmx-users] Fatal error: In the chosen force field there is no residue type for 'GLN' as a starting terminus David van der Spoel
[gmx-users] (no subject) behnoosh Bahadori
[gmx-users] Fatal error: In the chosen force field there is no residue type for 'GLN' as a starting terminus Atila Petrosian
[gmx-users] Fatal error: In the chosen force field there is no residue type for 'GLN' as a starting terminus David van der Spoel
[gmx-users] Fatal error: In the chosen force field there is no residue type for 'GLN' as a starting terminus Atila Petrosian
[gmx-users] (no subject) behnoosh Bahadori
[gmx-users] Force vs distance plot in pulling simulation? Thomas Schlesier
[gmx-users] (no subject) sangeeta kundu
[gmx-users] Temperature Histogram Samadashvili Nino
[gmx-users] strange protonate state Albert
[gmx-users] strange protonate state David van der Spoel
[gmx-users] strange protonate state Albert
[gmx-users] Save frames of trajectory file Shima Arasteh
[gmx-users] Save frames of trajectory file Erik Marklund
[gmx-users] (no subject) behnoosh Bahadori
[gmx-users] strange protonate state David van der Spoel
[gmx-users] min + capped peptide Bahar Mehrpuyan
[gmx-users] which version it is? Albert
[gmx-users] GPU warnings Szilárd Páll
[gmx-users] GPU warnings Thomas Evangelidis
[gmx-users] min + capped peptide Justin Lemkul
[gmx-users] min + capped peptide Bahar Mehrpuyan
[gmx-users] min + capped peptide Justin Lemkul
[gmx-users] which version it is ABEL Stephane 175950
[gmx-users] reaction field wmiranda at fbio.uh.cu
[gmx-users] which version it is Thomas Piggot
[gmx-users] which version it is Justin Lemkul
[gmx-users] which version it is Thomas Piggot
[gmx-users] Re: Strange form of RDF curve shch406
[gmx-users] REMD simulation Kenny Bravo Rodriguez
[gmx-users] REMD simulation XAvier Periole
[gmx-users] mpirun error Parisa Rahmani
[gmx-users] GPU warnings Szilárd Páll
[gmx-users] which version it is Albert
[gmx-users] which version it is ABEL Stephane 175950
[gmx-users] which version it is Thomas Piggot
[gmx-users] gmx 4.6: incompatible gpu device Oliver Mirus
[gmx-users] gmx 4.6: incompatible gpu device Justin Lemkul
[gmx-users] REMD simulation Christopher Neale
[gmx-users] Re: Strange form of RDF curve Justin Lemkul
[gmx-users] mpirun error Justin Lemkul
[gmx-users] maruthi.sena at gmail.com wants to follow you. Accept? maruthi.sena at gmail.com
[gmx-users] Re: Strange form of RDF curve André Farias de Moura
[gmx-users] Re: Strange form of RDF curve Justin Lemkul
[gmx-users] Regarding the charge group radii rama david
[gmx-users] Charge group radii... rama david
[gmx-users] problem with EM Ali Alizadeh
[gmx-users] Temperature Histogram cuong nguyen
[gmx-users] About HPO4 闪耀星空
[gmx-users] Re: Strange form of RDF curve André Farias de Moura
[gmx-users] Re: Regarding the charge group radii Dr. Vitaly Chaban
[gmx-users] Regarding the charge group radii Justin Lemkul
[gmx-users] problem with EM Justin Lemkul
[gmx-users] Temperature Histogram Justin Lemkul
[gmx-users] About HPO4 Justin Lemkul
[gmx-users] enthalpy changes (ΔH) and entropy changes (ΔS) shahab shariati
[gmx-users] mpirun error Parisa Rahmani
回复： [gmx-users] About HPO4 闪耀星空
[gmx-users] Re: Strange form of RDF curve Thomas Schlesier
[gmx-users] Own Coarse Grained ff Steven Neumann
[gmx-users] pressure_coupling tarak karmakar
[gmx-users] Re, problem with EM Ali Alizadeh
[gmx-users] mpirun error Justin Lemkul
回复： [gmx-users] About HPO4 Justin Lemkul
[gmx-users] Own Coarse Grained ff Justin Lemkul
[gmx-users] pressure_coupling Justin Lemkul
[gmx-users] Re, problem with EM Justin Lemkul
[gmx-users] Re, problem with EM Ali Alizadeh
[gmx-users] Re, problem with EM Justin Lemkul
[gmx-users] Some notes on parameterising dreiding Laura Leay
[gmx-users] pressure_coupling tarak karmakar
[gmx-users] pressure_coupling Justin Lemkul
[gmx-users] Re: pressure_coupling Dr. Vitaly Chaban
[gmx-users] Re,problem with EM Ali Alizadeh
[gmx-users] Re,problem with EM Justin Lemkul
[gmx-users] Re: Strange form of RDF curve shch406
AW: [gmx-users] pressure_coupling Florian Dommert
[gmx-users] i don't know how can i determine emtol Ali Alizadeh
[gmx-users] mpirun error Parisa Rahmani
[gmx-users] i don't know how can i determine emtol Justin Lemkul
[gmx-users] mpirun error Justin Lemkul
[gmx-users] Re: Strange form of RDF curve André Farias de Moura
[gmx-users] Re: Strange form of RDF curve André Farias de Moura
[gmx-users] Re: Force vs distance plot in pulling simulation? Gmx QA
[gmx-users] REMD simulation Mark Abraham
[gmx-users] About Temperature coupling and Energy Transfer.... jhon michael espinosa duran
[gmx-users] About Temperature coupling and Energy Transfer.... Justin Lemkul
[gmx-users] Re,i don't know how can i determine emtol Ali Alizadeh
[gmx-users] how to repeat simulation correctly? Albert
[gmx-users] Re,i don't know how can i determine emtol Ivan Gladich
[gmx-users] how to repeat simulation correctly? Mark Abraham
[gmx-users] how to repeat simulation correctly? Felipe Pineda, PhD
[gmx-users] Re,i don't know how can i determine emtol Ivan Gladich
[gmx-users] pressure_coupling tarak karmakar
AW: [gmx-users] pressure_coupling Florian Dommert
[gmx-users] Re: hpo4 Justin Lemkul
[gmx-users] (no subject) Emanuele Coccia
[gmx-users] Gromacs GPU Emanuele Coccia
[gmx-users] Gromacs GPU Justin Lemkul
[gmx-users] Gromacs GPU Emanuele Coccia
[gmx-users] Vizualization with VMD: no image appears shch406
[gmx-users] Vizualization with VMD: no image appears Justin Lemkul
[gmx-users] Gromacs GPU Justin Lemkul
AW: [gmx-users] Vizualization with VMD: no image appears Rausch, Felix
[gmx-users] Gromacs GPU Emanuele Coccia
[gmx-users] Re,i don't know how can i determine emtol Ali Alizadeh
[gmx-users] REMD with umbrella sampling in Gromacs 4.5.5 dejun_lin at urmc.rochester.edu
[gmx-users] REMD with umbrella sampling in Gromacs 4.5.5 Lin, Dejun
[gmx-users] g_select akn
[gmx-users] GPU warnings Szilárd Páll
[gmx-users] Gromacs 4.6 segmentation fault with mdrun Szilárd Páll
[gmx-users] how to repeat simulation correctly? Mark Abraham
[gmx-users] RE: GROMACS96 proper dihetral parameters/OPLS Junfang.Zhang at csiro.au
[gmx-users] Gromacs GPU Justin Lemkul
[gmx-users] RE: GROMACS96 proper dihetral parameters/OPLS Justin Lemkul
[gmx-users] Vizualization with VMD: no image appears rama david
[gmx-users] G_sas change in hydrophilic and hydrophobic surface area rama david
[gmx-users] RE: GROMACS96 proper dihetral parameters/OPLS Junfang.Zhang at csiro.au
[gmx-users] Question about conserved energy in MTTK Shun Sakuraba
[gmx-users] how to repeat simulation correctly? Felipe Pineda, PhD
[gmx-users] how to repeat simulation correctly? Erik Marklund
[gmx-users] how to repeat simulation correctly? Felipe Pineda, PhD
[gmx-users] pressure_coupling tarak karmakar
AW: [gmx-users] pressure_coupling Florian Dommert
[gmx-users] how to repeat simulation correctly? Erik Marklund
[gmx-users] how to repeat simulation correctly? Felipe Pineda, PhD
[gmx-users] How to obtain MSD trajectory for only one direction from g_msd ?? Kiwoong Kim
[gmx-users] how to repeat simulation correctly? Erik Marklund
[gmx-users] Re,i don't know how can i determine emtol Ivan Gladich
[gmx-users] top2psf with Amber99SB-ILDN Steven Neumann
[gmx-users] top2psf with Amber99SB-ILDN francesco oteri
[gmx-users] top2psf with Amber99SB-ILDN Steven Neumann
[gmx-users] Bonded parametrs for CG Steven Neumann
[gmx-users] trjconv -pbc nojump across multiple trajectories Pablo Englebienne
[gmx-users] trjconv -pbc nojump across multiple trajectories Tsjerk Wassenaar
[gmx-users] On the usage of SD integrator as the thermostat James Starlight
[gmx-users] pressure_coupling Michael Shirts
[gmx-users] Re: trjconv -pbc nojump across multiple trajectories Pablo Englebienne
[gmx-users] top2psf with Amber99SB-ILDN francesco oteri
[gmx-users] G_sas change in hydrophilic and hydrophobic surface area Justin Lemkul
[gmx-users] RE: GROMACS96 proper dihetral parameters/OPLS Justin Lemkul
[gmx-users] How to obtain MSD trajectory for only one direction from g_msd ?? Justin Lemkul
[gmx-users] Re: trjconv -pbc nojump across multiple trajectories Tsjerk Wassenaar
[gmx-users] G_sas change in hydrophilic and hydrophobic surface area rama david
[gmx-users] G_sas change in hydrophilic and hydrophobic surface area Justin Lemkul
[gmx-users] Re: pressure_coupling ABEL Stephane 175950
[gmx-users] G_sas change in hydrophilic and hydrophobic surface area rama david
[gmx-users] Re,i don't know how can i determine emtol Ali Alizadeh
[gmx-users] Re,i don't know how can i determine emtol Ali Alizadeh
[gmx-users] trjconv -seq does not work? Yun Shi
[gmx-users] trjconv -seq does not work? Justin Lemkul
[gmx-users] Reminder: maruthi.sena at gmail.com wants to follow you. Accept? maruthi.sena at gmail.com
[gmx-users] Re: pressure_coupling Michael Shirts
[gmx-users] Adding His tag to N-ter of a protein Jong Wha Lee
[gmx-users] How to obtain MSD trajectory for only one direction from g_msd ?? Kiwoong Kim
[gmx-users] strange lincs warning with version 4.6 sebastian
[gmx-users] Re,i don't know how can i determine emtol Ivan Gladich
[gmx-users] Query about GPU version of Gromacs Pruthvi Bejugam
[gmx-users] Bonded parameters from all atom to CG Steven Neumann
[gmx-users] Re,i don't know how can i determine emtol Ali Alizadeh
[gmx-users] REGARDING DOUBT Subramaniam Boopathi
[gmx-users] REGARDING DOUBT Justin Lemkul
[gmx-users] Energy minimization with walls harshaljain950
[gmx-users] Query about GPU version of Gromacs Mark Abraham
[gmx-users] how to repeat simulation correctly? Mark Abraham
[gmx-users] On the usage of SD integrator as the thermostat Christopher Neale
[gmx-users] strange lincs warning with version 4.6 Szilárd Páll
[gmx-users] Different average H bonds with different g_hbond releases Luigi CAVALLO
[gmx-users] Different average H bonds with different g_hbond releases Justin Lemkul
[gmx-users] Gromacs 4.6 segmentation fault with mdrun Raf Ponsaerts
[gmx-users] Different average H bonds with different g_hbond releases Acoot Brett
[gmx-users] Different average H bonds with different g_hbond releases David van der Spoel
[gmx-users] Re: gmx-users Digest, Vol 103, Issue 111 Pruthvi Bejugam
[gmx-users] force vs time plot Paula Andrea Delgado Pinzon
[gmx-users] Group selection for the output in trjconv command Shima Arasteh
[gmx-users] force vs time plot Justin Lemkul
[gmx-users] Group selection for the output in trjconv command Justin Lemkul
[gmx-users] On the usage of SD integrator as the thermostat Krzysztof Murzyn
[gmx-users] shall we use Charmm_t3p water model? Albert
[gmx-users] shall we use Charmm_t3p water model? Mark Abraham
[gmx-users] shall we use Charmm_t3p water model? Albert
[gmx-users] Principal Component Analysis (PCA) harshaljain950
[gmx-users] Is any command to distinguish gromacs 4.5.4 and 4.5.5 Acoot Brett
[gmx-users] Is any command to distinguish gromacs 4.5.4 and 4.5.5 Mark Abraham
[gmx-users] GPU warnings Thomas Evangelidis
[gmx-users] Principal Component Analysis (PCA) Tsjerk Wassenaar
[gmx-users] maruthi.sena at gmail.com is awaiting your reply. Accept? maruthi.sena at gmail.com
[gmx-users] ERROR 1: atom C4 (Res ORP-1) has mass 0 Venkat Reddy
[gmx-users] Umbrella sampling - regd ramesh cheerla
[gmx-users] where is the script? Albert
[gmx-users] Re: energy-mimisation-problem SANTU BISWAS
[gmx-users] where is the script? David van der Spoel
[gmx-users] Re: force vs time plot Thomas Schlesier
[gmx-users] GPU warnings Szilárd Páll
[gmx-users] Is any command to distinguish gromacs 4.5.4 and 4.5.5 Szilárd Páll
[gmx-users] ERROR 1: atom C4 (Res ORP-1) has mass 0 Justin Lemkul
[gmx-users] Re: energy-mimisation-problem Justin Lemkul
[gmx-users] Umbrella sampling - regd Justin Lemkul
[gmx-users] where is the script? Albert
[gmx-users] ERROR 1: atom C4 (Res ORP-1) has mass 0 Venkat Reddy
[gmx-users] ERROR 1: atom C4 (Res ORP-1) has mass 0 Justin Lemkul
[gmx-users] ERROR 1: atom C4 (Res ORP-1) has mass 0 Venkat Reddy
[gmx-users] ERROR 1: atom C4 (Res ORP-1) has mass 0 Venkat Reddy
[gmx-users] ERROR 1: atom C4 (Res ORP-1) has mass 0 Justin Lemkul
[gmx-users] ERROR 1: atom C4 (Res ORP-1) has mass 0 Venkat Reddy
[gmx-users] ERROR 1: atom C4 (Res ORP-1) has mass 0 Justin Lemkul
[gmx-users] maxwell-boltzmann distribution Zahra M
[gmx-users] Installation problems with MacOS 10.7.5 Stefan Jasconek
[gmx-users] Bonds - force constant for given Beads Steven Neumann
[gmx-users] g_select error Albert
[gmx-users] Umbrella sampling - regd ramesh cheerla
[gmx-users] Bonds - force constant for given Beads André Farias de Moura
[gmx-users] Installation problems with MacOS 10.7.5 Mark Abraham
[gmx-users] g_select error Albert
[gmx-users] Re: Bonds - force constant for given Beads Thomas Schlesier
[gmx-users] How to avoid adding ions close to ligand Yun Shi
[gmx-users] How to avoid adding ions close to ligand David van der Spoel
[gmx-users] g_select error Justin Lemkul
[gmx-users] How to avoid adding ions close to ligand Yun Shi
[gmx-users] How to avoid adding ions close to ligand Peter C. Lai
[gmx-users] itp atomtypes section James Cannon
[gmx-users] Validation of topology .... rama david
[gmx-users] itp atomtypes section Tsjerk Wassenaar
[gmx-users] error during minimization Shine A
[gmx-users] Calculation Population densities on the PCA projections James Starlight
[gmx-users] Error in gromacs installation in cygwin ashutosh srivastava
[gmx-users] error during minimization Venkat Reddy
[gmx-users] error during minimization Justin Lemkul
[gmx-users] g_select error Albert
[gmx-users] g_select error Justin Lemkul
[gmx-users] g_select error Albert
[gmx-users] g_bar and second law violations Sanku M
[gmx-users] how to run charmm2gromacs-pvm.py correctly? Albert
[gmx-users] Fwd: Validation of topology .... rama david
[gmx-users] how to run charmm2gromacs-pvm.py correctly? David van der Spoel
[gmx-users] itp atomtypes section James Cannon
[gmx-users] Gromacs 4.6 segmentation fault with mdrun Makoto Yoneya
[gmx-users] g_bar and second law violations Justin Lemkul
[gmx-users] Re: About Temperature coupling and Energy Transfer.... cyberjhon
[gmx-users] About the biotin parameter..... rama david
[gmx-users] how to run charmm2gromacs-pvm.py correctly? Albert
[gmx-users] convergence problem Shine A
[gmx-users] About Diffusion of water Towards Tail part of Lipids vidhya sankar
[gmx-users] AU-S bonded parameter fatemeh ramezani
[gmx-users] Question about conserved energy in MTTK tarak karmakar
[gmx-users] Vizualization with VMD: no image appears tarak karmakar
[gmx-users] Re: About Temperature coupling and Energy Transfer.... Justin Lemkul
[gmx-users] About the biotin parameter..... Justin Lemkul
[gmx-users] convergence problem Justin Lemkul
[gmx-users] About Diffusion of water Towards Tail part of Lipids Justin Lemkul
[gmx-users] AU-S bonded parameter Justin Lemkul
[gmx-users] About the biotin parameter..... rama david
[gmx-users] About the biotin parameter..... Justin Lemkul
[gmx-users] About the biotin parameter..... rama david
[gmx-users] On the usage of SD integrator as the thermostat Christopher Neale
[gmx-users] Question about conserved energy in MTTK Michael Shirts
[gmx-users] Hbonds between Adenine and Thymine Hovakim Grabski
[gmx-users] Bonded parametrs for CG Elton Carvalho
[gmx-users] Hbonds between Adenine and Thymine Justin Lemkul
[gmx-users] mixed single-precision GPU and double-precision CPU calculation Makoto Yoneya
[gmx-users] Gromacs 4.6 segmentation fault with mdrun Szilárd Páll
[gmx-users] gromacs 4.5.5 Do_dssp segment fault Kdead
[gmx-users] gromacs 4.5.5 Do_dssp segment fault Justin Lemkul
[gmx-users] what does it mean by 'started run on node 0' Yihua Zhou
[gmx-users] what does it mean by 'started mdrun on node 0' Yihua Zhou
[gmx-users] error during nvt equilibration Shine A
[gmx-users] Question about conserved energy in MTTK Shun Sakuraba
[gmx-users] what does it mean by 'started mdrun on node 0' Tsjerk Wassenaar
[gmx-users] MM-GB/SA analysis in Gromacs Anna Marabotti
[gmx-users] Hbonds between Adenine and Thymine Erik Marklund
[gmx-users] error during nvt equilibration Justin Lemkul
[gmx-users] gromacs 4.5.5 Do_dssp segment fault Kdead
[gmx-users] Hbonds between Adenine and Thymine Justin Lemkul
[gmx-users] MM-GB/SA analysis in Gromacs andrea spitaleri
[gmx-users] error during mdrun Shine A
[gmx-users] error during mdrun Justin Lemkul
[gmx-users] Electrostatic field in atoms - GROMACS is not reading table interaction functions for bonded interactions Ariana Torres Knoop
[gmx-users] g_velacc Dr. Vitaly Chaban
[gmx-users] Electrostatic field in atoms - GROMACS is not reading table interaction functions for bonded interactions Justin Lemkul
[gmx-users] Re:Energy landscapes lloyd riggs
[gmx-users] g_tune_pme for multiple nodes Chandan Choudhury
[gmx-users] Potential energy from a previous configuration mismatch juan-manuel.castillo at mv.uni-kl.de
AW: [gmx-users] g_tune_pme for multiple nodes Florian Dommert
[gmx-users] g_tune_pme for multiple nodes Carsten Kutzner
[gmx-users] About Diffusion of Water towards Protein in ceter of box vidhya sankar
[gmx-users] Potential energy from a previous configuration mismatch Justin Lemkul
[gmx-users] About Diffusion of Water towards Protein in ceter of box Justin Lemkul
[gmx-users] water mediated hydrogen bond Raj
[gmx-users] Re: Potential energy from a previous configuration mismatch escajarro
[gmx-users] segmentation fault Shine A
[gmx-users] segmentation fault Justin Lemkul
[gmx-users] Does GPU support ATI card? Albert
[gmx-users] Does GPU support ATI card? Szilárd Páll
[gmx-users] Computing energies using g_energy (is -nmol mandatory?) André Ferreira
[gmx-users] query regarding PMF calculation Timir Hajari
[gmx-users] Does GPU support ATI card? Albert
[gmx-users] Does GPU support ATI card? Szilárd Páll
[gmx-users] Does GPU support ATI card? Albert
[gmx-users] Does GPU support ATI card? Justin Lemkul
[gmx-users] water mediated hydrogen bond Justin Lemkul
[gmx-users] Computing energies using g_energy (is -nmol mandatory?) Justin Lemkul
[gmx-users] query regarding PMF calculation Justin Lemkul
Отв: [gmx-users] Hbonds between Adenine and Thymine Justin Lemkul
[gmx-users] Re: Potential energy from a previous configuration mismatch Justin Lemkul
[gmx-users] Does GPU support ATI card? Szilárd Páll
[gmx-users] Does GPU support ATI card? Justin Lemkul
[gmx-users] (no subject) Mark Abraham
[gmx-users] GROMACS 4.6 beta1 released! Mark Abraham
[gmx-users] How are the charges of the gromos96 forcefiel calculated ? Tanos Franca
[gmx-users] How are the charges of the gromos96 forcefiel calculated ? Justin Lemkul
[gmx-users] Build problem with 4.6beta1 Justin Lemkul
[gmx-users] Build problem with 4.6beta1 Roland Schulz
[gmx-users] Build problem with 4.6beta1 Justin Lemkul
[gmx-users] Build problem with 4.6beta1 Szilárd Páll
[gmx-users] is it possible? Albert
[gmx-users] Re: Potential energy from a previous configuration mismatch escajarro
[gmx-users] is it possible? Mark Abraham
[gmx-users] Build on OSX with 4.6beta1 Carlo Camilloni
[gmx-users] mixed single-precision GPU and double-precision CPU calculation Berk Hess
[gmx-users] Observations about g_hbond -dist and -ang Cara Kreck
[gmx-users] Build on OSX with 4.6beta1 Roland Schulz
[gmx-users] Build problem with 4.6beta1 Justin Lemkul
[gmx-users] Re: Potential energy from a previous configuration mismatch Justin Lemkul
[gmx-users] Observations about g_hbond -dist and -ang Erik Marklund
[gmx-users] Invitation to connect on LinkedIn Vasilis Georgilas via LinkedIn
[gmx-users] Re: Potential energy from a previous configuration mismatch escajarro
[gmx-users] Electrostatic field in atoms - GROMACS is not reading table interaction functions for bonded interactions Berk Hess
[gmx-users] Build on OSX with 4.6beta1 Roland Schulz
[gmx-users] Re: Potential energy from a previous configuration mismatch Justin Lemkul
[gmx-users] RE: mixed single-precision GPU and double-precision CPU calculation Makoto Yoneya
[gmx-users] g_hbond routine Velia Minicozzi
[gmx-users] g_hbond routine Justin Lemkul
[gmx-users] Build problem with 4.6beta1 Mark Abraham
[gmx-users] Re: Potential energy from a previous configuration mismatch Mark Abraham
[gmx-users] Re: GROMACS 4.6 beta1 released! Mark Abraham
[gmx-users] Re: Potential energy from a previous configuration mismatch Justin Lemkul
[gmx-users] COLVAR not printing tarak karmakar
[gmx-users] Re: Potential energy from a previous configuration mismatch Mark Abraham
[gmx-users] Re: Build on OSX with 4.6beta1 Carlo Camilloni
[gmx-users] Re: Build on OSX with 4.6beta1 Roland Schulz

Last message date: Fri Nov 30 20:18:53 CET 2012
Archived on: Thu Nov 14 12:13:36 CET 2013

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