February 2020 Archives by author

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Starting: Sat Feb 1 00:23:35 CET 2020
Ending: Fri Feb 28 23:15:22 CET 2020
Messages: 367

[gmx-users] Proximal RDF of water around protein? Rajeswari A.
[gmx-users] Free energy perturbation of ligand TIASHA ADHIKARY
[gmx-users] Free energy perturbation of ligand TIASHA ADHIKARY
[gmx-users] Graphene Sheet in GROMOS 54A7 Mohamed Abdelaal
[gmx-users] Graphene Sheet in GROMOS 54A7 Mohamed Abdelaal
[gmx-users] Increase Graphene sheet size Mohamed Abdelaal
[gmx-users] Increase Graphene sheet size Mohamed Abdelaal
[gmx-users] Increase Graphene sheet size Mohamed Abdelaal
[gmx-users] Increase Graphene sheet size Mohamed Abdelaal
[gmx-users] Increase Graphene sheet size Mohamed Abdelaal
[gmx-users] Energy minimization Mohamed Abdelaal
[gmx-users] Collision Mohamed Abdelaal
[gmx-users] problem with mpi run in REMD simulation Mark Abraham
[gmx-users] problem with mpi run in REMD simulation Mark Abraham
[gmx-users] generating Doxygen documentation Mark Abraham
[gmx-users] REMD stall out Mark Abraham
[gmx-users] Is Gromos force fields not recommended? Mark Abraham
[gmx-users] gmx trjconv -force option doesn't seem to work. Mark Abraham
[gmx-users] Automatically assign the protonation states for pdb2gmx Mark Abraham
[gmx-users] Automatically assign the protonation states for pdb2gmx Mark Abraham
[gmx-users] question on dihedrals propers func 3 and impropers func 1 Alan
[gmx-users] how to generate tng format trajectory? Albert
[gmx-users] Annealing Alex
[gmx-users] misunderstanding comm-grps Miro Astore
[gmx-users] misunderstanding comm-grps Miro Astore
[gmx-users] Script for looping n simulations Miro Astore
[gmx-users] Viscosity calculations of gmx tcaf and gmx energy Mijiddorj B
[gmx-users] Umbrella sampling of peptide-membrane system Mijiddorj B
[gmx-users] Umbrella sampling of peptide-membrane system Mijiddorj B
[gmx-users] Parametrization of Mn(ii) in charmm force field Pranav BVN
[gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Andreas Baer
[gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Andreas Baer
[gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Andreas Baer
[gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Andreas Baer
[gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Andreas Baer
[gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Andreas Baer
[gmx-users] generating Doxygen documentation Paul Bauer
[gmx-users] syntax error in GMXRC.csh in Gromacs2020 Paul Bauer
[gmx-users] gromacs.org_gmx-users Digest, Vol 189, Issue 80, 2. Re: Analysis with .sh file (Li, Shi) Christian Blau
[gmx-users] genion without stdin Christian Blau
[gmx-users] (no subject) Christian Blau
[gmx-users] Keeping more than 1 version of gromacs on single os UBUNTU Christian Blau
[gmx-users] Listing residues in gromacs Christian Blau
[gmx-users] Listing residues in gromacs Subhomoi Borkotoky
[gmx-users] Listing residues in gromacs Subhomoi Borkotoky
[gmx-users] Listing residues in gromacs Subhomoi Borkotoky
[gmx-users] Ligand in PRODRG server is protonated. Why? Andrew Bostick
[gmx-users] Problem with mpirun Kevin Boyd
[gmx-users] LJ interactions in gromacs Kevin Boyd
[gmx-users] GPU considerations for GROMACS Kevin Boyd
[gmx-users] Energy plots for specific atoms/selections Daniel Burns
[gmx-users] Energy plots for specific atoms/selections Daniel Burns
[gmx-users] REMD stall out Daniel Burns
[gmx-users] REMD stall out Daniel Burns
[gmx-users] REMD stall out Daniel Burns
[gmx-users] REMD stall out Daniel Burns
[gmx-users] REMD stall out Daniel Burns
[gmx-users] replica exchange 1% Daniel Burns
[gmx-users] Getting a high potential energy error when using some specific gpu options. Gromacs 2019.4 Cardenas, Alfredo E
[gmx-users] simulation on graphite sheet Devargya Chakraborty
[gmx-users] problem while calculating order parameter Devargya Chakraborty
[gmx-users] problem while calculating order parameter Devargya Chakraborty
[gmx-users] error on graphene sheet simulation Devargya Chakraborty
[gmx-users] Regarding to pme on gpu Jimmy Chen
[gmx-users] Regarding to pme on gpu Jimmy Chen
[gmx-users] Automatically assign the protonation states for pdb2gmx ZHANG Cheng
[gmx-users] Automatically assign the protonation states for pdb2gmx ZHANG Cheng
[gmx-users] Automatically assign the protonation states for pdb2gmx ZHANG Cheng
[gmx-users] Automatically assign the protonation states for pdb2gmx ZHANG Cheng
[gmx-users] Normal mode analysis Katrien Clerx
[gmx-users] Normal mode analysis Katrien Clerx
[gmx-users] Normal mode analysis Katrien Clerx
[gmx-users] Implementing the NERD Force Field in GROMACS 2019.3 Robert Cordina
[gmx-users] Implementing the NERD Force Field in GROMACS 2019.3 Robert Cordina
[gmx-users] Energy plots for specific atoms/selections Bratin Kumar Das
[gmx-users] How to use LBFGS minimization Bratin Kumar Das
[gmx-users] Graphene Sheet in GROMOS 54A7 Bratin Kumar Das
[gmx-users] Protein-Ligand Interaction calculation Bratin Kumar Das
[gmx-users] Is Gromos force fields not recommended? Bratin Kumar Das
[gmx-users] Selective RMSD calculation Bratin Kumar Das
[gmx-users] Selective RMSD calculation Bratin Kumar Das
[gmx-users] spliting of long trajectories to generate many small trajectories Bratin Kumar Das
[gmx-users] Cannot flush logfile - maybe you are out of disk space? Dilip.H.N
[gmx-users] Gromacs bug related to rms and atommass.dat interplay (Can not find mass in database for atom MG in residue) Vedat Durmaz
[gmx-users] Fwd: Compiling with OpenCL for Macbook AMD Radeon Pro 560 GPU Oliver Dutton
[gmx-users] Compiling with OpenCL for Macbook AMD Radeon Pro 560 GPU Oliver Dutton
[gmx-users] Script for looping n simulations Neena Susan Eappen
[gmx-users] Script for looping n simulations Neena Susan Eappen
[gmx-users] Script for looping n simulations Neena Susan Eappen
[gmx-users] Z shell autocompletion Floris van Eerden
[gmx-users] GMX_MPI 2020 Nicolas GOUDARD
[gmx-users] GMX_MPI 2020 Nicolas GOUDARD
[gmx-users] : SOLVED GMX_MPI 2020 gmx_mpi segmentation fault Nicolas GOUDARD
[gmx-users] Unexpected cudaStreamQuery failure: unspecified launch failure Mariem Ghoula
[gmx-users] Protein stabilization Gonzalez Fernandez, Cristina
[gmx-users] syntax error in GMXRC.csh in Gromacs2020 Harry Mark Greenblatt
[gmx-users] How to deal with unexpected reactions in umbrella sampling? Groenhof, Gerrit
[gmx-users] All atom force filed v/s united atom force filed. Shradheya R.R. Gupta
[gmx-users] gromacs.org_gmx-users Digest, Vol 190, Issue 31 Shi Hailong
[gmx-users] Is Gromos force fields not recommended? Berk Hess
[gmx-users] GPU considerations for GROMACS Jason Hogrefe
[gmx-users] density map calculation of lipid around 10 angstrom of protein SHAHEE ISLAM
[gmx-users] runtime error: pdb2gmx issues in Python API Eric Irrgang
[gmx-users] RDF calculation from surface of protein ISHRAT JAHAN
[gmx-users] Can GROMACS compute heat flux? James
[gmx-users] Micellar shape Shan Jayasinghe
[gmx-users] Micellar shape Shan Jayasinghe
[gmx-users] Generate the Topology with CGenFF :: Error message - CGenFF versions are not equivalent! :: *.str 4.0 and charmm36-mar2019.ff/forcefield.doc : 4.1 are not equivalent! Adarsh V. K.
[gmx-users] Generate the Topology with CGenFF :: Error message - CGenFF versions are not equivalent! :: *.str 4.0 and charmm36-mar2019.ff/forcefield.doc : 4.1 are not equivalent! Adarsh V. K.
[gmx-users] Generate the Topology with CGenFF :: Error message Adarsh V. K.
[gmx-users] CGENFF validation / optimization Adarsh V. K.
[gmx-users] CGENFF validation / optimization Adarsh V. K.
[gmx-users] Trajectory optimization - 2 chains are separated Marwa Abd El Kader
[gmx-users] Trajectory optimization - 2 chains are separated Marwa Abd El Kader
[gmx-users] Trajectory optimization - 2 chains are separated Marwa Abd El Kader
[gmx-users] Problem with mpirun Seketoulie Keretsu
[gmx-users] Tabulated potentials Ali Khodayari
[gmx-users] Tabulated potentials Ali Khodayari
[gmx-users] Tabulated potentials Ali Khodayari
[gmx-users] Electric field settings in GROMACS Live King
[gmx-users] Can't observe ion separation under the influence of electric field Live King
[gmx-users] Can't observe ion separation under the influence of electric field Live King
[gmx-users] What is the difference between density of states (gmx dos) and vibrational power spectrum (gmx velacc -os)? Kneller, Daniel
[gmx-users] Regarding calculation of configurational entropy Amit Kumar
[gmx-users] Regarding calculation of configurational entropy Amit Kumar
[gmx-users] Question about gromacs mailing list and configurational entropy Amit Kumar
[gmx-users] Keeping more than 1 version of gromacs on single os UBUNTU Navneet Kumar
[gmx-users] Keeping more than 1 version of gromacs on single os UBUNTU Navneet Kumar
[gmx-users] regressiontests/complex (Failed) Navneet Kumar
[gmx-users] regressiontests/complex (Failed) Navneet Kumar
[gmx-users] Energy plots for specific atoms/selections Justin Lemkul
[gmx-users] Protein pore collapse during simulation. Justin Lemkul
[gmx-users] Generate the Topology with CGenFF :: Error message Justin Lemkul
[gmx-users] misunderstanding comm-grps Justin Lemkul
[gmx-users] Micellar shape Justin Lemkul
[gmx-users] Gromacs bug related to rms and atommass.dat interplay (Can not find mass in database for atom MG in residue) Justin Lemkul
[gmx-users] overriding -ignh flag Justin Lemkul
[gmx-users] How to add two different "defaults" parameters in topology file Justin Lemkul
[gmx-users] misunderstanding comm-grps Justin Lemkul
[gmx-users] modeling of zwitter-ions Justin Lemkul
[gmx-users] overriding -ignh flag Justin Lemkul
[gmx-users] Energy plots for specific atoms/selections Justin Lemkul
[gmx-users] adding an external body force Justin Lemkul
[gmx-users] nrexcl for TIP4P-ICE water model Justin Lemkul
[gmx-users] pdb2gmx charmm36 + methylated cytosine breaks DNA chain Justin Lemkul
[gmx-users] Query Justin Lemkul
[gmx-users] Experimental to Simulation Time Period Conversion Justin Lemkul
[gmx-users] Protein stabilization Justin Lemkul
[gmx-users] genion without stdin Justin Lemkul
[gmx-users] grompp error : Atomtype HC not found Justin Lemkul
[gmx-users] Trajectory optimization - 2 chains are separated Justin Lemkul
[gmx-users] (no subject) Justin Lemkul
[gmx-users] Trajectory optimization - 2 chains are separated Justin Lemkul
[gmx-users] RNA md simulation Justin Lemkul
[gmx-users] grompp error : Atomtype HC not found Justin Lemkul
[gmx-users] Ligand in PRODRG server is protonated. Why? Justin Lemkul
[gmx-users] putting step wise constraints in energy minimization Justin Lemkul
[gmx-users] problem while calculating order parameter Justin Lemkul
[gmx-users] Trajectory optimization - 2 chains are separated Justin Lemkul
[gmx-users] Script for looping n simulations Justin Lemkul
[gmx-users] Script for looping n simulations Justin Lemkul
[gmx-users] DEFORM option in gromacs Justin Lemkul
[gmx-users] DEFORM option in gromacs Justin Lemkul
[gmx-users] putting step wise constraints in energy minimization Justin Lemkul
[gmx-users] Parametrization of Mn(ii) in charmm force field Justin Lemkul
[gmx-users] Protein-Ligand Interaction calculation Justin Lemkul
[gmx-users] CGENFF validation / optimization Justin Lemkul
[gmx-users] Problem in energy minimization and domain decomposition Justin Lemkul
[gmx-users] How to cap a single residue in gromacs (Alessandra Villa) Justin Lemkul
[gmx-users] Converting Charmm to gmx format using cgenff Justin Lemkul
[gmx-users] gmx trjconv -force option doesn't seem to work. Justin Lemkul
[gmx-users] Output trajectory frames as separate coordinate files Justin Lemkul
[gmx-users] How to cap a single residue in gromacs (Alessandra Villa) (Justin Lemkul) Justin Lemkul
[gmx-users] couple-moltype in FREE ENERGY calculation Justin Lemkul
[gmx-users] How to avoid the infinite potential energy in simulations of dimers? Justin Lemkul
[gmx-users] Script for looping n simulations Justin Lemkul
[gmx-users] How to avoid the infinite potential energy in simulations of dimers? Justin Lemkul
[gmx-users] Fwd: error during ions.tpr genereation. Justin Lemkul
[gmx-users] Fwd: Temperature Output - different b/w "gmx traj" vs. "gmx energy" Justin Lemkul
[gmx-users] Restart energy minimization with step .pdb files Justin Lemkul
[gmx-users] Error in ions.tpr generation Justin Lemkul
[gmx-users] Test particle insertion in a specific region Sally Li
[gmx-users] Analyzing Hydrogen Bonding Interactions using Gromacs Chenyu Liu
[gmx-users] Analyzing Hydrogen Bonding Interactions using Gromacs Chenyu Liu
[gmx-users] How to avoid the infinite potential energy in simulations of dimers? Qing Liu
[gmx-users] How to avoid the infinite potential energy in simulations of dimers? Qing Liu
[gmx-users] specified [ pairs ] and now get both LJ_SR and LJ_14 as energy output Luirink, R.A.
[gmx-users] specified [ pairs ] and now get both LJ_SR and LJ_14 as energy output Luirink, R.A.
[gmx-users] specified [ pairs ] and now get both LJ_SR and LJ_14 as energy output Luirink, R.A.
[gmx-users] specified [ pairs ] and now get both LJ_SR and LJ_14 as energy output Luirink, R.A.
[gmx-users] specified [ pairs ] and now get both LJ_SR and LJ_14 as energy output Luirink, R.A.
[gmx-users] specified [ pairs ] and now get both LJ_SR and LJ_14 as energy output Luirink, R.A.
[gmx-users] specified [ pairs ] and now get both LJ_SR and LJ_14 as energy output Luirink, R.A.
[gmx-users] How to deal with unexpected reactions in umbrella sampling? Qing Lv
[gmx-users] How to deal with unexpected reactions in umbrella sampling? Qing Lv
[gmx-users] Call for Abstracts: SES - Advances in Polymer Modeling and Simulations (deadline March 17, 2020) Jihong Ma
[gmx-users] Call for Abstracts: SES - Advances in Polymer Modeling and Simulations (deadline March 17, 2020) Jihong Ma
[gmx-users] problem with mpi run in REMD simulation Mohammad Madani
[gmx-users] problem with mpi run in REMD simulation Mohammad Madani
[gmx-users] Fwd: Temperature Output - different b/w "gmx traj" vs. "gmx energy" Anh Mai
[gmx-users] Are parameters for NME group available for GROMOS 54a7? Carlo Martinotti
[gmx-users] Converting Charmm to gmx format using cgenff Maryam
[gmx-users] How to add osmotic stress Alex Mathew
[gmx-users] Experimental to Simulation Time Period Conversion Peter Mawanga
[gmx-users] Experimental to Simulation Time Period Conversion Peter Mawanga
[gmx-users] Protein-Ligand Interaction calculation Peter Mawanga
[gmx-users] Selective RMSD calculation Peter Mawanga
[gmx-users] Selective RMSD calculation Peter Mawanga
[gmx-users] Output trajectory frames as separate coordinate files Peter Mawanga
[gmx-users] Output trajectory frames as separate coordinate files Peter Mawanga
[gmx-users] PMF in inhomogeneous fluid phase Andreas Mecklenfeld
[gmx-users] generating Doxygen documentation Benson Muite
[gmx-users] RDF calculation from surface of protein Pandya, Akash
[gmx-users] restraint-lambdas and bonded-lambdas for binding free energy calculations Qasim Pars
[gmx-users] adding an external body force Michele Pellegrino
[gmx-users] adding an external body force Michele Pellegrino
[gmx-users] generating Doxygen documentation Michele Pellegrino
[gmx-users] generating Doxygen documentation Michele Pellegrino
[gmx-users] generating Doxygen documentation Michele Pellegrino
[gmx-users] generating Doxygen documentation Michele Pellegrino
[gmx-users] Restart energy minimization with step .pdb files Michele Pellegrino
[gmx-users] Restart energy minimization with step .pdb files Michele Pellegrino
[gmx-users] Restart energy minimization with step .pdb files Michele Pellegrino
[gmx-users] lmfit not working Sergio Perez
[gmx-users] generating Doxygen documentation Sergio Perez
[gmx-users] grompp error : Atomtype HC not found Atila Petrosian
[gmx-users] grompp error : Atomtype HC not found Atila Petrosian
[gmx-users] runtime error: pdb2gmx issues in Python API Marko Petrovic
[gmx-users] runtime error: pdb2gmx issues in Python API Marko Petrovic
[gmx-users] Python API Documentation question Marko Petrovic
[gmx-users] REMD stall out Szilárd Páll
[gmx-users] REMD stall out Szilárd Páll
[gmx-users] Fwd: Compiling with OpenCL for Macbook AMD Radeon Pro 560 GPU Szilárd Páll
[gmx-users] Regarding to pme on gpu Szilárd Páll
[gmx-users] GPU considerations for GROMACS Szilárd Páll
[gmx-users] GPU considerations for GROMACS Szilárd Páll
[gmx-users] Fw: cudaFuncGetAttributes failed: out of memory Szilárd Páll
[gmx-users] Fw: cudaFuncGetAttributes failed: out of memory Szilárd Páll
[gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Szilárd Páll
[gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Szilárd Páll
[gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Szilárd Páll
[gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Szilárd Páll
[gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Szilárd Páll
[gmx-users] Regarding gpu acceleration Faizan Abul Qais
[gmx-users] question on dihedrals propers func 3 and impropers func 1 Lei Qian
[gmx-users] How GROMACS can be compiled with subsystem Ubuntu 18.04 on Windows Server 2019 Standard? Kamil Rakowski
[gmx-users] how to fix error: Some of these results violate the Second Law of Thermodynamics Sadaf Rani
[gmx-users] how to apply constraints in energy minimization Sadaf Rani
[gmx-users] putting step wise constraints in energy minimization Sadaf Rani
[gmx-users] putting step wise constraints in energy minimization Sadaf Rani
[gmx-users] How to fix restraints in free energy calculation? Sadaf Rani
[gmx-users] How to set restraints in free energy calculation? Sadaf Rani
[gmx-users] How to cap a single residue in gromacs Sadaf Rani
[gmx-users] Problem in energy minimization and domain decomposition Sadaf Rani
[gmx-users] How to cap a single residue in gromacs (Alessandra Villa) Sadaf Rani
[gmx-users] restraints failure problem Sadaf Rani
[gmx-users] How to cap a single residue in gromacs (Alessandra Villa) (Justin Lemkul) Sadaf Rani
[gmx-users] How to calculate the dihedral angle as a function of time? Sadaf Rani
[gmx-users] Fwd: restraints failure problem Sadaf Rani
[gmx-users] Selecting water molecules within a nanotube RAHUL SURESH
[gmx-users] Can't observe ion separation under the influence of electric field Harutyun Sahakyan
[gmx-users] modeling of zwitter-ions Olga Selyutina
[gmx-users] Which output of gmx energy represents stress Pragati Sharma
[gmx-users] Fwd: Which output of gmx energy represents stress Pragati Sharma
[gmx-users] uni axial deformation with semi-isotropic pressure coupling at 1 bar Pragati Sharma
[gmx-users] Protein pore collapse during simulation. Yogesh Sharma
[gmx-users] overriding -ignh flag Yogesh Sharma
[gmx-users] overriding -ignh flag Yogesh Sharma
[gmx-users] RNA md simulation Priyanka Singh
[gmx-users] spliting of long trajectories to generate many small trajectories Priyanka Singh
[gmx-users] RNA md simulation Priyanka Singh
[gmx-users] Normal mode analysis Smith, Micholas D.
[gmx-users] Normal mode analysis Smith, Micholas D.
[gmx-users] Normal mode analysis Smith, Micholas D.
[gmx-users] MolVA 2020 Deadline Extension (February 29th) - EuroVis 2020 Workshop on Molecular Graphics and Visual Analysis of Molecular Data Björn Sommer
[gmx-users] How to add osmotic stress David van der Spoel
[gmx-users] Regarding calculation of configurational entropy David van der Spoel
[gmx-users] What is the difference between density of states (gmx dos) and vibrational power spectrum (gmx velacc -os)? David van der Spoel
[gmx-users] Gromacs question David van der Spoel
[gmx-users] Estimation of configurational entropy David van der Spoel
[gmx-users] Can't observe ion separation under the influence of electric field David van der Spoel
[gmx-users] Some atoms are not properly rotated with gmx_editconf ABEL Stephane
[gmx-users] Query Neha Tiwari
[gmx-users] (no subject) Neha Tiwari
[gmx-users] Fwd: error during ions.tpr genereation. Neha Tiwari
[gmx-users] Error in ions.tpr generation Neha Tiwari
[gmx-users] genion without stdin Urban, Matthias
[gmx-users] Can't observe ion separation under the influence of electric field Man Hoang Viet
[gmx-users] how to generate tng format trajectory? Alessandra Villa
[gmx-users] Selecting water molecules within a nanotube Alessandra Villa
[gmx-users] Selecting water molecules within a nanotube Alessandra Villa
[gmx-users] Analysis using sh file Alessandra Villa
[gmx-users] Analysis using sh file Alessandra Villa
[gmx-users] Fwd: Alessandra Villa
[gmx-users] Fwd: Alessandra Villa
[gmx-users] Question about gromacs mailing list Alessandra Villa
[gmx-users] How to use LBFGS minimization Alessandra Villa
[gmx-users] simulation on graphite sheet Alessandra Villa
[gmx-users] Free energy perturbation of ligand Alessandra Villa
[gmx-users] Tabulated potentials Alessandra Villa
[gmx-users] Tabulated potentials Alessandra Villa
[gmx-users] Tabulated potentials Alessandra Villa
[gmx-users] Cannot flush logfile - maybe you are out of disk space? Alessandra Villa
[gmx-users] Cannot flush logfile - maybe you are out of disk space? Alessandra Villa
[gmx-users] specified [ pairs ] and now get both LJ_SR and LJ_14 as energy output Alessandra Villa
[gmx-users] specified [ pairs ] and now get both LJ_SR and LJ_14 as energy output Alessandra Villa
[gmx-users] How to dynamically change the "pull-coord1-init" during SMD simulation Alessandra Villa
[gmx-users] Increase Graphene sheet size Alessandra Villa
[gmx-users] Tabulated potentials Alessandra Villa
[gmx-users] Tabulated potentials Alessandra Villa
[gmx-users] How to cap a single residue in gromacs Alessandra Villa
[gmx-users] Implementing the NERD Force Field in GROMACS 2019.3 Alessandra Villa
[gmx-users] Increase Graphene sheet size Alessandra Villa
[gmx-users] Increase Graphene sheet size Alessandra Villa
[gmx-users] Implementing the NERD Force Field in GROMACS 2019.3 Alessandra Villa
[gmx-users] How to cap a single residue in gromacs Quyen V. Vu
[gmx-users] How to deal with unexpected reactions in umbrella sampling? Quyen V. Vu
[gmx-users] Restart energy minimization with step .pdb files Quyen V. Vu
[gmx-users] misunderstanding comm-grps Dallas Warren
[gmx-users] Graphene Sheet in GROMOS 54A7 Dallas Warren
[gmx-users] How possible applying two different force field parameters for two-component in Gromacs simulation Dallas Warren
[gmx-users] Trajectory optimization - 2 chains are separated Dallas Warren
[gmx-users] Increase Graphene sheet size Dallas Warren
[gmx-users] error occurred during simulation of HRAS protein (PDB ID: 3K8Y) in the presence of GTP, Calcium acetate, and crystal waters Dallas Warren
[gmx-users] How to calculate the dihedral angle as a function of time? Dallas Warren
[gmx-users] Energy minimization Dallas Warren
[gmx-users] Estimation of configurational entropy Pathum Manjula Weerawarna
[gmx-users] Experimental to Simulation Time Period Conversion John Whittaker
[gmx-users] Umbrella sampling of peptide-membrane system John Whittaker
[gmx-users] error on graphene sheet simulation John Whittaker
[gmx-users] Thesis developed software; which Open-source License? Henry Wittler
[gmx-users] error found when doing tpi calculations Yakun
[gmx-users] error found when doing tpi calculations Yakun
[gmx-users] Is Gromos force fields not recommended? Myunggi Yi
[gmx-users] Is Gromos force fields not recommended? Myunggi Yi
[gmx-users] couple-moltype in FREE ENERGY calculation hind ahmed
[gmx-users] Call for Abstracts: SES - Advances in Polymer Modeling and Simulations (deadline March 17, 2020) Paul bauer
[gmx-users] how to fix error: Some of these results violate the Second Law of Thermodynamics Paul bauer
[gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Paul bauer
[gmx-users] GROMACS 2019.6 patch release available Paul bauer
[gmx-users] pdb2gmx charmm36 + methylated cytosine breaks DNA chain i.ilie at bioc.uzh.ch
[gmx-users] How to dynamically change the "pull-coord1-init" during SMD simulation bonjour899
[gmx-users] cudaFuncGetAttributes failed: out of memory bonjour899
[gmx-users] cudaFuncGetAttributes failed: out of memory bonjour899
[gmx-users] Fw: cudaFuncGetAttributes failed: out of memory bonjour899
[gmx-users] regarding calculation on shear viscosity shakuntala dhurua
[gmx-users] Charmm to Gromacs itps atb files
[gmx-users] GPU considerations for GROMACS hairul.ikmal at gmail.com
[gmx-users] Analysis using sh file ric.concu at gmail.com
[gmx-users] Query sai manohar
[gmx-users] How to add two different "defaults" parameters in topology file mbhendle
[gmx-users] nrexcl for TIP4P-ICE water model mbhendle
[gmx-users] error occurred during simulation of HRAS protein (PDB ID: 3K8Y) in the presence of GTP, Calcium acetate, and crystal waters manindersingh rajawat
[gmx-users] Thesis developed software; which Open-source License? p.c.kroon at rug.nl
[gmx-users] Fwd: saranya
[gmx-users] MARTINI forcefield shakira shukoor
[gmx-users] Electron density profile calculation shakira shukoor
[gmx-users] problem while calculating order parameter shakira shukoor
[gmx-users] DEFORM option in gromacs shakira shukoor
[gmx-users] (no subject) shakira shukoor
[gmx-users] DEFORM option in gromacs shakira shukoor
[gmx-users] (no subject) shakira shukoor
[gmx-users] How possible applying two different force field parameters for two-component in Gromacs simulation mohammad torabi
[gmx-users] FEP calculation with charged species Александр Лашков
[gmx-users] Protein-Ligand Interaction calculation Александр Лашков
[gmx-users] LJ interactions in gromacs 凌未风
[gmx-users] gmx trjconv -force option doesn't seem to work. 고연주

Last message date: Fri Feb 28 23:15:22 CET 2020
Archived on: Fri Feb 28 23:15:23 CET 2020

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