gromacs.org_gmx-users

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2020/03/10 Re: [gmx-users] Replicate a structure John Whittaker
2020/03/10 Re: [gmx-users] Replicate a structure Devargya Chakraborty
2020/03/10 Re: [gmx-users] Replicate a structure John Whittaker
2020/03/10 Re: [gmx-users] Clarification on the "-surface" and "-output" options of "gmx sasa" Alessandra Villa
2020/03/10 Re: [gmx-users] Setting a electric field in a simulation David van der Spoel
2020/03/09 Re: [gmx-users] Replicate a structure Bratin Kumar Das
2020/03/09 [gmx-users] Replicate a structure Devargya Chakraborty
2020/03/09 [gmx-users] Setting a electric field in a simulation Mijiddorj B
2020/03/09 Re: [gmx-users] Troubleshooting Generic Floating Point Exception Errors Mark Abraham
2020/03/09 Re: [gmx-users] Troubleshooting Generic Floating Point Exception Errors David van der Spoel
2020/03/09 [gmx-users] Troubleshooting Generic Floating Point Exception Errors Travis Meyer
2020/03/09 Re: [gmx-users] ERROR 1 [file lig.prm, line 49] - Can I use the the mdp files -> em.mdp followed by em_real.mdp used for Gromacs 5.1.4? Justin Lemkul
2020/03/09 Re: [gmx-users] gromacs.org_gmx-users Digest, Vol 191, Issue 10 Justin Lemkul
2020/03/09 Re: [gmx-users] ERROR 1 [file lig.prm, line 49] - Can I use the the mdp files -> em.mdp followed by em_real.mdp used for Gromacs 5.1.4? Sotirios Dionysios I. Papadatos
2020/03/09 Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Szilárd Páll
2020/03/09 [gmx-users] Clarification on the "-surface" and "-output" options of "gmx sasa" ZHANG Cheng
2020/03/09 Re: [gmx-users] Gromacs 2020 Mark Abraham
2020/03/09 Re: [gmx-users] Negative Pressure during equilibration Mark Abraham
2020/03/09 [gmx-users] Negative Pressure during equilibration Sadaf Rani
2020/03/09 [gmx-users] Gromacs 2020 Turega, Simon
2020/03/08 [gmx-users] ERROR 1 [file lig.prm, line 49] - Can I use the the mdp files -> em.mdp followed by em_real.mdp used for Gromacs 5.1.4? Adarsh V. K.
2020/03/08 [gmx-users] ERROR 1 [file lig.prm, line 49] - Can I use the the mdp files -> em.mdp followed by em_real.mdp used for Gromacs 5.1.4? Adarsh V. K.
2020/03/07 Re: [gmx-users] gromacs.org_gmx-users Digest, Vol 191, Issue 10 Eduardo Mayo
2020/03/07 Re: [gmx-users] MMGBSA for GROMACS Borkotoky Speaks
2020/03/07 [gmx-users] 回复: Gromacs 2020 fails to run adh_cubic_vsites Rolly Ng
2020/03/07 [gmx-users] MMGBSA for GROMACS Anwesh Pandey
2020/03/07 Re: [gmx-users] Gromacs 2020 fails to run adh_cubic_vsites David van der Spoel
2020/03/07 [gmx-users] Gromacs 2020 fails to run adh_cubic_vsites Rolly Ng
2020/03/07 [gmx-users] Gromacs 2020 fails to run adh_cubic_vsites Rolly Ng
2020/03/07 [gmx-users] NVT.mdp running in 4.6 version but failed in VERSION 5.1.2 Rana Ali
2020/03/06 Re: [gmx-users] 12 bead mapping of lipid Sahil Lall
2020/03/06 [gmx-users] Can drude shell positions be minimized with keeping atoms positions restrained? Jones De Andrade
2020/03/06 Re: [gmx-users] how to generate average structure from trajectory Justin Lemkul
2020/03/06 Re: [gmx-users] how to generate average structure from trajectory Sadaf Rani
2020/03/06 Re: [gmx-users] 12 bead mapping of lipid Rabeta Yeasmin
2020/03/06 Re: [gmx-users] GMX 2020 - COMM Removal Issue Daniel Kozuch
2020/03/06 Re: [gmx-users] 12 bead mapping of lipid Sahil Lall
2020/03/06 Re: [gmx-users] GMX 2020 - COMM Removal Issue Paul bauer
2020/03/06 Re: [gmx-users] GMX 2020 - COMM Removal Issue Daniel Kozuch
2020/03/06 Re: [gmx-users] GMX 2020 - COMM Removal Issue Daniel Kozuch
2020/03/06 Re: [gmx-users] 12 bead mapping of lipid Rabeta Yeasmin
2020/03/06 Re: [gmx-users] GMX 2020 - COMM Removal Issue Justin Lemkul
2020/03/06 Re: [gmx-users] GMX 2020 - COMM Removal Issue Daniel Kozuch
2020/03/06 [gmx-users] Minimize energy of protein in CCl4 Yang Li
2020/03/06 Re: [gmx-users] how to generate average structure from trajectory Subhomoi Borkotoky
2020/03/06 Re: [gmx-users] mdp option periodic molecules Johannes Hermann
2020/03/06 Re: [gmx-users] mdp option periodic molecules Christian Blau
2020/03/05 [gmx-users] mdp option periodic molecules Johannes Hermann
2020/03/05 [gmx-users] Regarding use of harmonic wall model Shashank Ranjan Srivastava
2020/03/05 Re: [gmx-users] 12 bead mapping of lipid Dave M
2020/03/05 [gmx-users] 12 bead mapping of lipid Rabeta Yeasmin
2020/03/05 [gmx-users] how to generate average structure from trajectory Sadaf Rani
2020/03/05 Re: [gmx-users] core dump Dallas Warren
2020/03/05 [gmx-users] core dump Mohamed Abdelaal
2020/03/05 [gmx-users] gmx hbond -life HaoLun Wu
2020/03/05 Re: [gmx-users] PEG from ATB: No residues in chain soumadwip ghosh
2020/03/05 [gmx-users] how to add c-terminal to the coarse-grained structure Rabeta Yeasmin
2020/03/05 Re: [gmx-users] GMX 2020 - COMM Removal Issue Daniel Kozuch
2020/03/05 [gmx-users] Odd temperature spikes during T-REMD? Smith, Micholas D.
2020/03/05 Re: [gmx-users] PEG from ATB: No residues in chain Schirra, Simone
2020/03/05 Re: [gmx-users] Regarding REMD using gromacs4.5.5 Amit Kumar
2020/03/05 Re: [gmx-users] Amber14SB Alessandra Villa
2020/03/05 Re: [gmx-users] Force field for urea and urea-TMAO mixture Alessandra Villa
2020/03/04 [gmx-users] Fwd: Force field for urea and urea-TMAO mixture ISHRAT JAHAN
2020/03/04 [gmx-users] Bug or Feature? Energy Minimization + Restraints + Polarization Possible Issue? Jones De Andrade
2020/03/04 Re: [gmx-users] install and mdrun problems Kunal Dutta
2020/03/04 Re: [gmx-users] PEG from ATB: No residues in chain Alessandra Villa
2020/03/04 [gmx-users] Ellipticity 222 - negative values? Anh Mai
2020/03/04 [gmx-users] PEG from ATB: No residues in chain Schirra, Simone
2020/03/04 Re: [gmx-users] Regarding REMD using gromacs4.5.5 Daniel Burns
2020/03/03 [gmx-users] Force field for urea and urea-TMAO mixture ISHRAT JAHAN
2020/03/03 [gmx-users] Force field for urea and urea-TMAO mixture ISHRAT JAHAN
2020/03/03 [gmx-users] Regarding REMD using gromacs4.5.5 Amit Kumar
2020/03/03 Re: [gmx-users] GMX 2020 - COMM Removal Issue Justin Lemkul
2020/03/03 Re: [gmx-users] grompp error : Atomtype CAro not found Justin Lemkul
2020/03/03 Re: [gmx-users] Could you help me deal with GC-AdResS approach implemented in Gromacs? John Whittaker
2020/03/03 [gmx-users] GROMACS 2020.1 patch release available Paul bauer
2020/03/03 [gmx-users] Amber14SB Eduardo Mayo
2020/03/03 [gmx-users] regard emails on unsubscription from the gromacs.org_gmx-users mailing list Alessandra Villa
2020/03/02 [gmx-users] grompp error : Atomtype CAro not found Atila Petrosian
2020/03/02 [gmx-users] Could you help me deal with GC-AdResS approach implemented in Gromacs? Екатерина Одинцова
2020/03/02 Re: [gmx-users] install and mdrun problems Timofey Tyugashev
2020/03/02 [gmx-users] GMX 2020 - COMM Removal Issue Daniel Kozuch
2020/03/02 Re: [gmx-users] grompp error : Atomtype CAro not found Dallas Warren
2020/03/02 [gmx-users] Fwd: regarding dihedral restraints Sadaf Rani
2020/03/02 [gmx-users] regarding dihedral restraints Sadaf Rani
2020/03/02 Re: [gmx-users] install and mdrun problems Bogdanov, Vladimir
2020/03/02 Re: [gmx-users] install and mdrun problems Bogdanov, Vladimir
2020/03/02 Re: [gmx-users] install and mdrun problems Paul bauer
2020/03/02 Re: [gmx-users] install and mdrun problems Kamran Gul, M.Phil. Scholar, Institute of Chemical Sciences, UoP
2020/03/02 Re: [gmx-users] install and mdrun problems Kunal Dutta
2020/03/02 Re: [gmx-users] grompp error : Atomtype CAro not found Justin Lemkul
2020/03/01 [gmx-users] grompp error : Atomtype CAro not found Atila Petrosian
2020/03/01 Re: [gmx-users] install and mdrun problems Dallas Warren
2020/03/01 [gmx-users] install and mdrun problems Bogdanov, Vladimir
2020/03/01 [gmx-users] PC turned off after starting minimization Bogdanov, Vladimir
2020/03/01 Re: [gmx-users] grompp error : Atomtype CAro not found Dallas Warren
2020/03/01 Re: [gmx-users] Collision Dallas Warren
2020/03/01 [gmx-users] grompp error : Atomtype CAro not found Atila Petrosian
2020/02/28 [gmx-users] Collision Mohamed Abdelaal
2020/02/28 [gmx-users] How GROMACS can be compiled with subsystem Ubuntu 18.04 on Windows Server 2019 Standard? Kamil Rakowski
2020/02/28 [gmx-users] uni axial deformation with semi-isotropic pressure coupling at 1 bar Pragati Sharma
2020/02/28 Re: [gmx-users] error on graphene sheet simulation John Whittaker
2020/02/28 Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Andreas Baer
2020/02/28 [gmx-users] GROMACS 2019.6 patch release available Paul bauer
2020/02/28 [gmx-users] error on graphene sheet simulation Devargya Chakraborty
2020/02/27 [gmx-users] Z shell autocompletion Floris van Eerden
2020/02/27 Re: [gmx-users] Compiling with OpenCL for Macbook AMD Radeon Pro 560 GPU Oliver Dutton
2020/02/27 Re: [gmx-users] Analyzing Hydrogen Bonding Interactions using Gromacs Chenyu Liu
2020/02/27 [gmx-users] Analyzing Hydrogen Bonding Interactions using Gromacs Chenyu Liu
2020/02/27 Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Szilárd Páll
2020/02/27 [gmx-users] regressiontests/complex (Failed) Navneet Kumar
2020/02/27 Re: [gmx-users] Restart energy minimization with step .pdb files Michele Pellegrino
2020/02/27 Re: [gmx-users] Error in ions.tpr generation Justin Lemkul
2020/02/27 Re: [gmx-users] Restart energy minimization with step .pdb files Justin Lemkul
2020/02/27 Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Andreas Baer
2020/02/27 Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Szilárd Páll
2020/02/27 Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Andreas Baer
2020/02/27 Re: [gmx-users] Restart energy minimization with step .pdb files Michele Pellegrino
2020/02/27 Re: [gmx-users] Restart energy minimization with step .pdb files Quyen V. Vu
2020/02/27 [gmx-users] Restart energy minimization with step .pdb files Michele Pellegrino
2020/02/26 [gmx-users] Error in ions.tpr generation Neha Tiwari
2020/02/26 [gmx-users] regarding calculation on shear viscosity shakuntala dhurua
2020/02/26 [gmx-users] Proximal RDF of water around protein? Rajeswari A.
2020/02/26 [gmx-users] regressiontests/complex (Failed) Navneet Kumar
2020/02/26 Re: [gmx-users] Fwd: Temperature Output - different b/w "gmx traj" vs. "gmx energy" Justin Lemkul
2020/02/26 [gmx-users] Fwd: Temperature Output - different b/w "gmx traj" vs. "gmx energy" Anh Mai
2020/02/26 Re: [gmx-users] Umbrella sampling of peptide-membrane system Mijiddorj B
2020/02/26 [gmx-users] Can GROMACS compute heat flux? James
2020/02/26 Re: [gmx-users] Fwd: error during ions.tpr genereation. Justin Lemkul
2020/02/26 [gmx-users] Fwd: error during ions.tpr genereation. Neha Tiwari
2020/02/26 Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Szilárd Páll
2020/02/26 Re: [gmx-users] Fw: cudaFuncGetAttributes failed: out of memory Szilárd Páll
2020/02/26 Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Andreas Baer
2020/02/26 Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Paul bauer
2020/02/26 [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5 Andreas Baer
2020/02/26 Re: [gmx-users] Normal mode analysis Smith, Micholas D.
2020/02/26 Re: [gmx-users] Normal mode analysis Katrien Clerx
2020/02/26 Re: [gmx-users] Normal mode analysis Smith, Micholas D.
2020/02/26 Re: [gmx-users] Normal mode analysis Smith, Micholas D.
2020/02/26 Re: [gmx-users] Normal mode analysis Katrien Clerx
2020/02/26 Re: [gmx-users] Listing residues in gromacs Subhomoi Borkotoky
2020/02/26 [gmx-users] Normal mode analysis Katrien Clerx
2020/02/26 Re: [gmx-users] Thesis developed software; which Open-source License? p.c.kroon
2020/02/26 Re: [gmx-users] Umbrella sampling of peptide-membrane system John Whittaker
2020/02/25 Re: [gmx-users] RNA md simulation Priyanka Singh
2020/02/25 [gmx-users] Umbrella sampling of peptide-membrane system Mijiddorj B
2020/02/25 Re: [gmx-users] Energy minimization Dallas Warren
2020/02/25 [gmx-users] Energy minimization Mohamed Abdelaal
2020/02/25 Re: [gmx-users] How to calculate the dihedral angle as a function of time? Dallas Warren
2020/02/25 Re: [gmx-users] spliting of long trajectories to generate many small trajectories Bratin Kumar Das
2020/02/24 [gmx-users] spliting of long trajectories to generate many small trajectories Priyanka Singh
2020/02/24 [gmx-users] Fwd: restraints failure problem Sadaf Rani
2020/02/24 [gmx-users] How to calculate the dihedral angle as a function of time? Sadaf Rani
2020/02/24 [gmx-users] replica exchange 1% Daniel Burns
2020/02/24 Re: [gmx-users] GPU considerations for GROMACS Szilárd Páll
2020/02/23 [gmx-users] Fwd: Which output of gmx energy represents stress Pragati Sharma
2020/02/23 [gmx-users] Which output of gmx energy represents stress Pragati Sharma
2020/02/23 [gmx-users] Are parameters for NME group available for GROMOS 54a7? Carlo Martinotti
2020/02/23 Re: [gmx-users] error occurred during simulation of HRAS protein (PDB ID: 3K8Y) in the presence of GTP, Calcium acetate, and crystal waters Dallas Warren
2020/02/23 Re: [gmx-users] Automatically assign the protonation states for pdb2gmx ZHANG Cheng
2020/02/23 [gmx-users] error occurred during simulation of HRAS protein (PDB ID: 3K8Y) in the presence of GTP, Calcium acetate, and crystal waters manindersingh rajawat
2020/02/23 Re: [gmx-users] Automatically assign the protonation states for pdb2gmx Mark Abraham
2020/02/22 [gmx-users] Fw: cudaFuncGetAttributes failed: out of memory bonjour899
2020/02/22 [gmx-users] cudaFuncGetAttributes failed: out of memory bonjour899
2020/02/22 Re: [gmx-users] How to avoid the infinite potential energy in simulations of dimers? Justin Lemkul
2020/02/22 Re: [gmx-users] Script for looping n simulations Justin Lemkul
2020/02/22 Re: [gmx-users] Script for looping n simulations Neena Susan Eappen
2020/02/22 Re: [gmx-users] Script for looping n simulations Miro Astore
2020/02/22 Re: [gmx-users] Script for looping n simulations Neena Susan Eappen
2020/02/22 Re: [gmx-users] Automatically assign the protonation states for pdb2gmx ZHANG Cheng
2020/02/22 Re: [gmx-users] Automatically assign the protonation states for pdb2gmx Mark Abraham
2020/02/21 [gmx-users] Automatically assign the protonation states for pdb2gmx ZHANG Cheng
2020/02/21 Re: [gmx-users] How to avoid the infinite potential energy in simulations of dimers? Qing Liu
2020/02/21 Re: [gmx-users] REMD stall out Daniel Burns
2020/02/21 Re: [gmx-users] How to avoid the infinite potential energy in simulations of dimers? Justin Lemkul
2020/02/21 [gmx-users] Regarding gpu acceleration Faizan Abul Qais
2020/02/21 [gmx-users] How to avoid the infinite potential energy in simulations of dimers? Qing Liu
2020/02/21 [gmx-users] Thesis developed software; which Open-source License? Henry Wittler
2020/02/21 Re: [gmx-users] Regarding to pme on gpu Szilárd Páll
2020/02/20 Re: [gmx-users] gmx trjconv -force option doesn't seem to work. Mark Abraham
2020/02/20 Re: [gmx-users] couple-moltype in FREE ENERGY calculation Justin Lemkul
2020/02/20 Re: [gmx-users] How to cap a single residue in gromacs (Alessandra Villa) (Justin Lemkul) Justin Lemkul
2020/02/20 Re: [gmx-users] How to cap a single residue in gromacs (Alessandra Villa) (Justin Lemkul) Sadaf Rani
2020/02/20 [gmx-users] restraints failure problem Sadaf Rani
2020/02/20 Re: [gmx-users] REMD stall out Daniel Burns
2020/02/20 [gmx-users] couple-moltype in FREE ENERGY calculation hind ahmed
2020/02/20 Re: [gmx-users] Output trajectory frames as separate coordinate files Justin Lemkul
2020/02/20 Re: [gmx-users] gmx trjconv -force option doesn't seem to work. Justin Lemkul
2020/02/20 Re: [gmx-users] Converting Charmm to gmx format using cgenff Justin Lemkul
2020/02/20 Re: [gmx-users] How to cap a single residue in gromacs (Alessandra Villa) Justin Lemkul
2020/02/20 Re: [gmx-users] Problem in energy minimization and domain decomposition Justin Lemkul
2020/02/20 Re: [gmx-users] CGENFF validation / optimization Justin Lemkul
2020/02/20 [gmx-users] PMF in inhomogeneous fluid phase Andreas Mecklenfeld
2020/02/20 Re: [gmx-users] Output trajectory frames as separate coordinate files Peter Mawanga
2020/02/20 [gmx-users] Output trajectory frames as separate coordinate files Peter Mawanga
2020/02/20 Re: [gmx-users] How to deal with unexpected reactions in umbrella sampling? Groenhof, Gerrit
2020/02/20 Re: [gmx-users] Selective RMSD calculation Bratin Kumar Das
2020/02/20 Re: [gmx-users] How to deal with unexpected reactions in umbrella sampling? Qing Lv
2020/02/20 Re: [gmx-users] Selective RMSD calculation Peter Mawanga