December 2019 Archives by author

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Starting: Sun Dec 1 09:49:08 CET 2019
Ending: Tue Dec 31 17:55:09 CET 2019
Messages: 409

[gmx-users] run MD in vacuum HERNANDEZ ALBA Oscar (ECPM)
[gmx-users] No.of ethanol molecules passing Ali Ahmad (阿力)
[gmx-users] No.of ethanol molecules passing Ali Ahmad (阿力)
[gmx-users] Problem restarting job 2016.4 with gromacs 2019-4 CROUZY Serge 119222
[gmx-users] Regarding energy group exclusion Nashit Jalal 17250017
[gmx-users] Gromacs 2019.4 - cudaStreamSynchronize failed issue Mark Abraham
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Mark Abraham
[gmx-users] Problem restarting job 2016.4 with gromacs 2019-4 Mark Abraham
[gmx-users] The total charge is not integer : -0.00465 Mark Abraham
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Mark Abraham
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Mark Abraham
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Mark Abraham
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Mark Abraham
[gmx-users] configure gmx with external mpi library - an error Mark Abraham
[gmx-users] Rigid water constraint forces in trajectory output Mark Abraham
[gmx-users] Signal: Floating point exception (8) Signal code: Floating point divide-by-zero (3) Mark Abraham
[gmx-users] Signal: Floating point exception (8) Signal code: Floating point divide-by-zero (3) Mark Abraham
[gmx-users] Gromacs 2019.4 compliantion with GPU support Mark Abraham
[gmx-users] GPU performance, regarding Mark Abraham
[gmx-users] GPU performance, regarding Mark Abraham
[gmx-users] How to assign PME ranks to particular nodes? Mark Abraham
[gmx-users] problem of MD simulation Mark Abraham
[gmx-users] Can't engage OpenCL (No rule to make target /usr/lib/libOpenCL.so) Mark Abraham
[gmx-users] Groms 2019.0, simulations using 2 GPUs: RTX 2080Ti Mark Abraham
[gmx-users] Groms 2019.0, simulations using 2 GPUs: RTX 2080Ti Mark Abraham
[gmx-users] Extract LJ-14 energy Mark Abraham
[gmx-users] Extract LJ-14 energy Mark Abraham
[gmx-users] CO2 virtual site Mark Abraham
[gmx-users] Gromacs compilation problem Mark Abraham
[gmx-users] Gromax don't recognize -ignh command Mark Abraham
[gmx-users] binding energy Souparno Adhikary
[gmx-users] Martini on GROMACS Shlomit Afgin
[gmx-users] problem of MD simulation Albert
[gmx-users] Center of mass motion removal Albert
[gmx-users] Center of mass motion removal Alex
[gmx-users] Center of mass motion removal Alex
[gmx-users] Center of mass motion removal Alex
[gmx-users] Center of mass motion removal Alex
[gmx-users] Center of mass motion removal Alex
[gmx-users] conveniently placing restraints on a subset of a molecule Miro Astore
[gmx-users] Charmm27 and Charmm36 atomtypes assignments for polymer Mijiddorj B
[gmx-users] toluene as a slovent Mijiddorj B
[gmx-users] Two atom oscillational period less than the time step Mijiddorj B
[gmx-users] Charmm27 and Charmm36 atomtypes assignments for polymer Mijiddorj B
[gmx-users] Regarding system shrunk Mijiddorj B
[gmx-users] Generating mdout.mdp Dorj Bat
[gmx-users] Lipidbook webpage is off - is it possible to find its content somewhere? Oliver Beckstein
[gmx-users] solvent evaporation modeling Kalil Bernardino
[gmx-users] GPU performance, regarding Mateusz Bieniek
[gmx-users] Need help with installation of Gromacs-2019.3 with Intell compilers Rajib Biswas
[gmx-users] Problem with GROMAC 2019.4 Christian Blau
[gmx-users] npt.tpr protein-lig Christian Blau
[gmx-users] Maximising Hardware Performance on Local node: Optimal settings Christian Blau
[gmx-users] How to calculate the spatial distribution function for the last 50ns of the trajectory? Christian Blau
[gmx-users] Help installing do_x3dna Christian Blau
[gmx-users] Chemical Shifts prediction using gmx chi -shift Christian Blau
[gmx-users] Trajectory guided by density maps Christian Blau
[gmx-users] Trajectory guided by density maps Christian Blau
[gmx-users] Trajectory guided by density maps Christian Blau
[gmx-users] Distance Calculation peptide-membrane Subhomoi Borkotoky
[gmx-users] Distance Calculation peptide-membrane Subhomoi Borkotoky
[gmx-users] Maximising Hardware Performance on Local node: Optimal settings Kevin Boyd
[gmx-users] CA ions Paul Buscemi
[gmx-users] Problem with GROMAC 2019.4 Paul Buscemi
[gmx-users] Problem with GROMAC 2019.4 Paul Buscemi
[gmx-users] Regarding system shrunk Paul Buscemi
[gmx-users] GPU performance, regarding Paul Buscemi
[gmx-users] Error: Atomtype CH2 not found Paul Buscemi
[gmx-users] Problem with GROMAC 2019.4 Paul Buscemi
[gmx-users] Young's modulus Paul Buscemi
[gmx-users] definition of the prefactors in the wall potentials LOISON CLAIRE
[gmx-users] Performance GROMACS on GPU Talarico Carmine
[gmx-users] my mail id Devargya Chakraborty
[gmx-users] Fwd: setting ionic liquid simulation in gromacs Devargya Chakraborty
[gmx-users] Generalized Born solvation Ling Chan
[gmx-users] Intermolecular interactions in RDF Apramita Chand
[gmx-users] gmx spatial error Apramita Chand
[gmx-users] gmx clustsize Bratin Kumar Das
[gmx-users] How to set restraints for Protein-ligand complex in free energy calculation? Bratin Kumar Das
[gmx-users] Extract LJ-14 energy Bratin Kumar Das
[gmx-users] segmantation fault Bratin Kumar Das
[gmx-users] Fwd: setting ionic liquid simulation in gromacs Bratin Kumar Das
[gmx-users] binding energy Bratin Kumar Das
[gmx-users] atom moved too far Christos Deligkaris
[gmx-users] energy minimisation error Ayesha Fatima
[gmx-users] Maximising Hardware Performance on Local node: Optimal settings Matthew Fisher
[gmx-users] Chemical Shifts prediction using gmx chi -shift Florent
[gmx-users] Constant pH replica exchange MD in Gromacs (Muneeswaran S) Groenhof, Gerrit
[gmx-users] Trajectory guided by density maps Ramon Guixà
[gmx-users] Trajectory guided by density maps Ramon Guixà
[gmx-users] Trajectory guided by density maps Ramon Guixà
[gmx-users] Trajectory guided by density maps Ramon Guixà
[gmx-users] How to calculate binding free energy of the charged ligand and protein Shradheya R.R. Gupta
[gmx-users] How to calculate binding free energy of the charged ligand and protein Shradheya R.R. Gupta
[gmx-users] Pressure and restrains in NVT Johannes Hermann
[gmx-users] (no subject) Emran Heshmati
[gmx-users] gmx distance Emran Heshmati
[gmx-users] Problem with GROMAC 2019.4 Avi Hundal
[gmx-users] Problem with GROMAC 2019.4 Avi Hundal
[gmx-users] Problem with GROMAC 2019.4 Avi Hundal
[gmx-users] Problem with GROMAC 2019.4 Avi Hundal
[gmx-users] calculation of tilt angle of helix against the bilayer normal SHAHEE ISLAM
[gmx-users] question regarding gmx helix orientation SHAHEE ISLAM
[gmx-users] question regarding gmx helix orientation SHAHEE ISLAM
[gmx-users] Check the 1-4 interactions, and the non-bonded pairs in the output Suvardhan Jonnalagadda
[gmx-users] Extract LJ-14 energy Suvardhan Jonnalagadda
[gmx-users] Extract LJ-14 energy Suvardhan Jonnalagadda
[gmx-users] Extract LJ-14 energy Suvardhan Jonnalagadda
[gmx-users] [gmx-user] RMSD analysis of protein-ligand complex Quin K
[gmx-users] [gmx-user] RMSD analysis of protein-ligand complex Quin K
[gmx-users] [gmx-user] RMSD analysis of protein-ligand complex Quin K
[gmx-users] [gmx-user] RMSD analysis of protein-ligand complex Quin K
[gmx-users] [gmx-user] MD simulation of protein-ligand complex Quin K
[gmx-users] [gmx-user] MD simulation of protein-ligand complex Quin K
[gmx-users] [gmx-user] RMSD analysis of protein-ligand complex Quin K
[gmx-users] [gmx-user] RMSD analysis of protein-ligand complex Quin K
[gmx-users] [gmx-user] RMSD analysis of protein-ligand complex Quin K
[gmx-users] [gmx-user] 300K vs 310K for molecular dynamic simulation Quin K
[gmx-users] [gmx-user] Autodock Vina Out use in gromacs MD Quin K
[gmx-users] Need help with installation of Gromacs-2019.3 with Intell compilers Quin K
[gmx-users] [gmx-user] Autodock Vina Out use in gromacs MD Quin K
[gmx-users] [gmx-user] coordinates mismatch error Quin K
[gmx-users] [gmx-user] coordinates mismatch error Quin K
[gmx-users] [gmx-user] coordinates mismatch error Quin K
[gmx-users] Coulomb and vdW energies Shreyas Kaptan
[gmx-users] toluene as a slovent Iman Katouzian
[gmx-users] npt.tpr protein-lig Iman Katouzian
[gmx-users] CA ions Iman Katouzian
[gmx-users] acidic pH simulation Iman Katouzian
[gmx-users] Young's modulus Iman Katouzian
[gmx-users] do_dssp Iman Katouzian
[gmx-users] CA ions Tasneem Kausar
[gmx-users] (no subject) Tasneem Kausar
[gmx-users] (no subject) Tasneem Kausar
[gmx-users] RMSD of a single water molecule. Seketoulie Keretsu
[gmx-users] Maximising Hardware Performance on Local node: Optimal settings Kutzner, Carsten
[gmx-users] amide-capped C-terminus; OPLS force field Sahil Lall
[gmx-users] Martini on GROMACS Sahil Lall
[gmx-users] Disulphide bonded cyclic peptides Sahil Lall
[gmx-users] amide-capped C-terminus; OPLS force field Sahil Lall
[gmx-users] Neutral arginine; Charmm Sahil Lall
[gmx-users] gmx distance Sahil Lall
[gmx-users] Chemical Shifts prediction using gmx chi -shift Florent Langenfeld
[gmx-users] Conference Announcement: Molecular Modeling Workshop, Feb 17-19, 2020 in Erlangen, Germany Harald Lanig
[gmx-users] solvent evaporation modeling Anders Støttrup Larsen
[gmx-users] How to calculate the spatial distribution function for the last 50ns of the trajectory? Peiyin Lee
[gmx-users] How to calculate potential energy with dynamics selection index? Peiyin Lee
[gmx-users] How to calculate potential energy with dynamics selection index? Peiyin Lee
[gmx-users] How to calculate the spatial distribution function for the last 50ns of the trajectory? Peiyin Lee
[gmx-users] Coulomb and vdW energies Justin Lemkul
[gmx-users] the a.u. unit in the RMS distribution graph Justin Lemkul
[gmx-users] energy minimisation error Justin Lemkul
[gmx-users] Charmm27 and Charmm36 atomtypes assignments for polymer Justin Lemkul
[gmx-users] amide-capped C-terminus; OPLS force field Justin Lemkul
[gmx-users] Two atom oscillational period less than the time step Justin Lemkul
[gmx-users] amide-capped C-terminus; OPLS force field Justin Lemkul
[gmx-users] The total charge is not integer : -0.00465 Justin Lemkul
[gmx-users] Overriding atom type. Justin Lemkul
[gmx-users] Error: Atoms in the .top are not numbered consecutively Justin Lemkul
[gmx-users] Problem restarting job 2016.4 with gromacs 2019-4 Justin Lemkul
[gmx-users] Overriding atom type. Justin Lemkul
[gmx-users] run MD in vacuum Justin Lemkul
[gmx-users] Center of mass motion removal Justin Lemkul
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Justin Lemkul
[gmx-users] CA ions Justin Lemkul
[gmx-users] How to deal with the negative reference distance while doing Umbrella Sampling using Gromcas? Justin Lemkul
[gmx-users] Center of mass motion removal Justin Lemkul
[gmx-users] How to calculate potential energy with dynamics selection index? Justin Lemkul
[gmx-users] configure gmx with external mpi library - an error Justin Lemkul
[gmx-users] Chemical reaction Justin Lemkul
[gmx-users] topology can't be generated by pdb2gmx with drude force field embedded Justin Lemkul
[gmx-users] Error: Atoms in the .top are not numbered consecutively Justin Lemkul
[gmx-users] Intermolecular interactions in RDF Justin Lemkul
[gmx-users] Queries related to parameterization Justin Lemkul
[gmx-users] Neutral arginine; Charmm Justin Lemkul
[gmx-users] Question: How to delete water Justin Lemkul
[gmx-users] Question: How to delete water Justin Lemkul
[gmx-users] How to set restraints for Protein-ligand complex in free energy calculation? Justin Lemkul
[gmx-users] What is the use of -nice option in gmx mdrun? Justin Lemkul
[gmx-users] Center of mass motion removal Justin Lemkul
[gmx-users] setting distance restraints between atoms belonging to different residues (Alessandra Villa) Justin Lemkul
[gmx-users] LINCS constraint on DU-DU bond Justin Lemkul
[gmx-users] question regarding gmx helix orientation Justin Lemkul
[gmx-users] convert charmm .str file into .itp file? Justin Lemkul
[gmx-users] Error: Atomtype CH2 not found Justin Lemkul
[gmx-users] [gmx-user] RMSD analysis of protein-ligand complex Justin Lemkul
[gmx-users] Atom O in residue was not found in rtp entry Justin Lemkul
[gmx-users] Error: Atomtype CH2 not found Justin Lemkul
[gmx-users] acidic pH simulation Justin Lemkul
[gmx-users] [gmx-user] RMSD analysis of protein-ligand complex Justin Lemkul
[gmx-users] Error: Atomtype CH2 not found Justin Lemkul
[gmx-users] Center of mass motion removal Justin Lemkul
[gmx-users] do_dssp Justin Lemkul
[gmx-users] Generating mdout.mdp Justin Lemkul
[gmx-users] [gmx-user] RMSD analysis of protein-ligand complex Justin Lemkul
[gmx-users] Pre-equilibrating the solvent before solvating the solute Justin Lemkul
[gmx-users] Extract LJ-14 energy Justin Lemkul
[gmx-users] Equilibrium state Justin Lemkul
[gmx-users] Equilibrium state Justin Lemkul
[gmx-users] [gmx-user] MD simulation of protein-ligand complex Justin Lemkul
[gmx-users] [gmx-user] MD simulation of protein-ligand complex Justin Lemkul
[gmx-users] (no subject) Justin Lemkul
[gmx-users] No.of ethanol molecules passing Justin Lemkul
[gmx-users] [gmx-user] RMSD analysis of protein-ligand complex Justin Lemkul
[gmx-users] Distance Calculation peptide-membrane Justin Lemkul
[gmx-users] [gmx-user] RMSD analysis of protein-ligand complex Justin Lemkul
[gmx-users] [gmx-user] RMSD analysis of protein-ligand complex Justin Lemkul
[gmx-users] Distance Calculation peptide-membrane Justin Lemkul
[gmx-users] binding energy Justin Lemkul
[gmx-users] 回复：topology can't be generated by pdb2gmx with drude force field embedded Justin Lemkul
[gmx-users] atom moved too far Justin Lemkul
[gmx-users] [gmx-user] 300K vs 310K for molecular dynamic simulation Justin Lemkul
[gmx-users] largest charge group Justin Lemkul
[gmx-users] Gromax don't recognize -ignh command Justin Lemkul
[gmx-users] conveniently placing restraints on a subset of a molecule Justin Lemkul
[gmx-users] Question about the SASA value per residue Justin Lemkul
[gmx-users] trajectory error Justin Lemkul
[gmx-users] Regarding energy group exclusion Justin Lemkul
[gmx-users] largest charge group Justin Lemkul
[gmx-users] [gmx-user] Autodock Vina Out use in gromacs MD Justin Lemkul
[gmx-users] [gmx-user] Autodock Vina Out use in gromacs MD Justin Lemkul
[gmx-users] What is the "gen-vel" used for? Justin Lemkul
[gmx-users] What is the "gen-vel" used for? Justin Lemkul
[gmx-users] [gmx-user] coordinates mismatch error Justin Lemkul
[gmx-users] Gromacs compilation problem Tuanan Lourenço
[gmx-users] How to deal with the negative reference distance while doing Umbrella Sampling using Gromcas? Chenlin Lu
[gmx-users] LINCS constraint on DU-DU bond Luirink, R.A.
[gmx-users] LINCS constraint on DU-DU bond Luirink, R.A.
[gmx-users] LINCS constraint on DU-DU bond Luirink, R.A.
[gmx-users] constraints Maria Luisa
[gmx-users] Signal: Floating point exception (8) Signal code: Floating point divide-by-zero (3) Dave M
[gmx-users] Signal: Floating point exception (8) Signal code: Floating point divide-by-zero (3) Dave M
[gmx-users] Signal: Floating point exception (8) Signal code: Floating point divide-by-zero (3) Dave M
[gmx-users] Groms 2019.0, simulations using 2 GPUs: RTX 2080Ti Dave M
[gmx-users] solvent evaporation modeling SAKO MIRZAIE
[gmx-users] solvent evaporation modeling SAKO MIRZAIE
[gmx-users] Fwd: solvent evaporation modeling SAKO MIRZAIE
[gmx-users] solvent evaporation modeling SAKO MIRZAIE
[gmx-users] The total charge is not integer : -0.00465 SAKO MIRZAIE
[gmx-users] The total charge is not integer : -0.00465 SAKO MIRZAIE
[gmx-users] The total charge is not integer : -0.00465 SAKO MIRZAIE
[gmx-users] solvent evaporation modeling SAKO MIRZAIE
[gmx-users] Question about implicit solvent and REMD Mohammad Madani
[gmx-users] amide-capped C-terminus; OPLS force field Nikhil Maroli
[gmx-users] Two atom oscillational period less than the time step Nikhil Maroli
[gmx-users] energy minimisation error Nikhil Maroli
[gmx-users] npt.tpr protein-lig Nikhil Maroli
[gmx-users] Groms 2019.0, simulations using 2 GPUs: RTX 2080Ti Nikhil Maroli
[gmx-users] Groms 2019.0, simulations using 2 GPUs: RTX 2080Ti Nikhil Maroli
[gmx-users] (no subject) Najamuddin Memon
[gmx-users] How to properly use tune_pme? Marcin Mielniczuk
[gmx-users] How to assign PME ranks to particular nodes? Marcin Mielniczuk
[gmx-users] How to assign PME ranks to particular nodes? Marcin Mielniczuk
[gmx-users] Vacuum minimization of massive Protein:RNA complex. Miner, Jacob Carlson
[gmx-users] Queries related to parameterization Smruti Sanjita Mishra
[gmx-users] Rigid water constraint forces in trajectory output Jacob Monroe
[gmx-users] solvent evaporation modeling André Farias de Moura
[gmx-users] Error: Atomtype CH2 not found Muthusankar
[gmx-users] convert charmm .str file into .itp file? Muthusankar
[gmx-users] Chemical reaction Sina Omrani
[gmx-users] CO2 virtual site Sina Omrani
[gmx-users] the a.u. unit in the RMS distribution graph Lalehan Ozalp
[gmx-users] the a.u. unit in the RMS distribution graph Lalehan Ozalp
[gmx-users] Question about the SASA value per residue Pandya, Akash
[gmx-users] binding energy Negar Parvizi
[gmx-users] rotacf error Mario Andres Rodriguez Pineda
[gmx-users] rotacf error Mario Andres Rodriguez Pineda
[gmx-users] Gromacs 2019.4 - cudaStreamSynchronize failed issue Szilárd Páll
[gmx-users] Gromacs 2019.4 - cudaStreamSynchronize failed issue Szilárd Páll
[gmx-users] writing trajectory of an atom Hadi Rahmaninejad
[gmx-users] writing trajectory of an atom Hadi Rahmaninejad
[gmx-users] How to set restraints for protein-ligand complex in free energy calculation? Sadaf Rani
[gmx-users] How to set restraints for Protein-ligand complex in free energy calculation? Sadaf Rani
[gmx-users] gromacs.org_gmx-users-owner at maillist.sys.kth.se Sadaf Rani
[gmx-users] setting distance restraints between atoms belonging to different residues Sadaf Rani
[gmx-users] setting distance restraints between atoms belonging to different residues (Alessandra Villa) Sadaf Rani
[gmx-users] setting distance restraints between atoms belonging to different residues (Alessandra Villa) Sadaf Rani
[gmx-users] Atom O in residue was not found in rtp entry Sadaf Rani
[gmx-users] restraints Sadaf Rani
[gmx-users] Sampling a weak ligand Raphaël Robidas
[gmx-users] Sampling a weak ligand Raphaël Robidas
[gmx-users] Small molecule with transition metal (Fe) Venoos Amiri Roodan
[gmx-users] Constant pH replica exchange MD in Gromacs Muneeswaran S
[gmx-users] Constant pH replica exchange MD in Gromacs (Muneeswaran S) Muneeswaran S
[gmx-users] Constant pH replica exchange MD in Gromacs (Muneeswaran S) Muneeswaran S
[gmx-users] GPU performance, regarding RAHUL SURESH
[gmx-users] GPU performance, regarding RAHUL SURESH
[gmx-users] GPU performance, regarding RAHUL SURESH
[gmx-users] largest charge group Maryam Sadeghi
[gmx-users] largest charge group Maryam Sadeghi
[gmx-users] Enforced Rotation Harutyun Sahakyan
[gmx-users] Groms 2019.0, simulations using 2 GPUs: RTX 2080Ti Pragati Sharma
[gmx-users] Groms 2019.0, simulations using 2 GPUs: RTX 2080Ti Pragati Sharma
[gmx-users] Groms 2019.0, simulations using 2 GPUs: RTX 2080Ti Pragati Sharma
[gmx-users] Groms 2019.0, simulations using 2 GPUs: RTX 2080Ti Pragati Sharma
[gmx-users] Force (%)" value in md.log file Pragati Sharma
[gmx-users] Overriding atom type. Yogesh Sharma
[gmx-users] Overriding atom type. Yogesh Sharma
[gmx-users] Overriding atom type. Yogesh Sharma
[gmx-users] g_membed mdp file Yogesh Sharma
[gmx-users] g_membed mdp file Yogesh Sharma
[gmx-users] Regarding LSI calculation Omkar Singh
[gmx-users] Can't engage OpenCL (No rule to make target /usr/lib/libOpenCL.so) SkyTo
[gmx-users] [solved] Can't engage OpenCL (No rule to make target /usr/lib/libOpenCL.so) SkyTo
[gmx-users] toluene as a slovent David van der Spoel
[gmx-users] solvent evaporation modeling David van der Spoel
[gmx-users] Lipidbook webpage is off - is it possible to find its content somewhere? David van der Spoel
[gmx-users] Generalized Born solvation David van der Spoel
[gmx-users] rotacf error David van der Spoel
[gmx-users] Young's modulus David van der Spoel
[gmx-users] Force (%)" value in md.log file David van der Spoel
[gmx-users] How to obtain the number of residue per turn with GROMACS ? ABEL Stephane
[gmx-users] GROMACS 2020 release candidate Tafelmeier, Stefanie
[gmx-users] Fatal Error: cudaFuncGetAttributes failed Mayank Vats
[gmx-users] configure gmx with external mpi library - an error Gil Vernik
[gmx-users] configure gmx with external mpi library - an error Gil Vernik
[gmx-users] GROMACS for replica exchange - recommendation for the research papers Gil Vernik
[gmx-users] Disulphide bonded cyclic peptides Alessandra Villa
[gmx-users] Two atom oscillational period less than the time step Alessandra Villa
[gmx-users] Overriding atom type. Alessandra Villa
[gmx-users] Potential or total energy in dhdl files Alessandra Villa
[gmx-users] Potential or total energy in dhdl files Alessandra Villa
[gmx-users] Check the 1-4 interactions, and the non-bonded pairs in the output Alessandra Villa
[gmx-users] Center of mass motion removal Alessandra Villa
[gmx-users] How to calculate potential energy with dynamics selection index? Alessandra Villa
[gmx-users] Add new window for MBAR calculation Alessandra Villa
[gmx-users] setting distance restraints between atoms belonging to different residues Alessandra Villa
[gmx-users] question regarding gmx helix orientation Alessandra Villa
[gmx-users] question regarding gmx helix orientation Alessandra Villa
[gmx-users] setting distance restraints between atoms belonging to different residues (Alessandra Villa) Alessandra Villa
[gmx-users] Small molecule with transition metal (Fe) Alessandra Villa
[gmx-users] Selecting multiple dihedral angles with common atoms Alessandra Villa
[gmx-users] LINCS constraint on DU-DU bond Alessandra Villa
[gmx-users] constraints Alessandra Villa
[gmx-users] segmantation fault Alessandra Villa
[gmx-users] WHAM 3D Quyen V. Vu
[gmx-users] Gromacs 2018.8 checksum András Ferenc WACHA
[gmx-users] toluene as a slovent Dallas Warren
[gmx-users] making movie with VMD Dallas Warren
[gmx-users] gmx spatial error Dallas Warren
[gmx-users] Center of mass motion removal Dallas Warren
[gmx-users] writing trajectory of an atom Dallas Warren
[gmx-users] Selecting multiple dihedral angles with common atoms Pathum Manjula Weerawarna
[gmx-users] Question: How to delete water John Whittaker
[gmx-users] GPU performance, regarding John Whittaker
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Glenn (Gedaliah) Wolosh
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Glenn (Gedaliah) Wolosh
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Glenn (Gedaliah) Wolosh
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Glenn (Gedaliah) Wolosh
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Glenn (Gedaliah) Wolosh
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Glenn (Gedaliah) Wolosh
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Glenn (Gedaliah) Wolosh
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Glenn (Gedaliah) Wolosh
[gmx-users] Seg Fault with Gromacs gmx grompp command - Intel compiler Glenn (Gedaliah) Wolosh
[gmx-users] A Gromacs Port of the amber LIPID17 force field Zhiyi Wu
[gmx-users] [gmx-user] 300K vs 310K for molecular dynamic simulation Myunggi Yi
[gmx-users] Pre-equilibrating the solvent before solvating the solute D. Yousefi
[gmx-users] g_membed mdp file Hamid Zaree
[gmx-users] g_membed mdp file Hamid Zaree
[gmx-users] writing trajectory of an atom Salman Zarrini
[gmx-users] writing trajectory of an atom Salman Zarrini
[gmx-users] Gromacs 2019.4 - cudaStreamSynchronize failed issue Chenou Zhang
[gmx-users] Gromacs 2019.4 - cudaStreamSynchronize failed issue Chenou Zhang
[gmx-users] Gromacs 2019.4 - cudaStreamSynchronize failed issue Chenou Zhang
[gmx-users] Gromacs 2019.4 - cudaStreamSynchronize failed issue Chenou Zhang
[gmx-users] Gromacs 2019.4 - cudaStreamSynchronize failed issue Chenou Zhang
[gmx-users] Third beta release of GROMACS 2020 Paul bauer
[gmx-users] Signal: Floating point exception (8) Signal code: Floating point divide-by-zero (3) Paul bauer
[gmx-users] Groms 2019.0, simulations using 2 GPUs: RTX 2080Ti Paul bauer
[gmx-users] GROMACS 2020 release candidate Paul bauer
[gmx-users] GROMACS 2019.5 patch release available Paul bauer
[gmx-users] GROMACS 2020 release candidate Paul bauer
[gmx-users] Gromacs 2019.4 compliantion with GPU support bonjour899
[gmx-users] Error: Atomtype CH2 not found paul buscemi
[gmx-users] Lipidbook webpage is off - is it possible to find its content somewhere? daniel depope
[gmx-users] run MD in vacuum dgfd dgdfg
[gmx-users] (no subject) shakuntala dhurua
[gmx-users] (no subject) shakuntala dhurua
[gmx-users] (no subject) shakuntala dhurua
[gmx-users] Equilibrium state elham
[gmx-users] What is the use of -nice option in gmx mdrun? atb files
[gmx-users] trajectory error spss4 at iacs.res.in
[gmx-users] trajectory error spss4 at iacs.res.in
[gmx-users] Gromax don't recognize -ignh command ali khamoushi
[gmx-users] making movie with VMD mmousivand93
[gmx-users] (no subject) nupur munjal
[gmx-users] gmx clustsize anand sharma
[gmx-users] How to rotate the molecule in box sunyeping
[gmx-users] What is the "gen-vel" used for? sunyeping
[gmx-users] What is the "gen-vel" used for? sunyeping
[gmx-users] Potential or total energy in dhdl files Александр Лашков
[gmx-users] Potential or total energy in dhdl files Александр Лашков
[gmx-users] Add new window for MBAR calculation Александр Лашков
[gmx-users] Add new window for MBAR calculation Александр Лашков
[gmx-users] Equilibrium state Александр Лашков
[gmx-users] Sampling a weak ligand Александр Лашков
[gmx-users] Sampling a weak ligand Александр Лашков
[gmx-users] Sampling a weak ligand Александр Лашков
[gmx-users] Electrostatic calculation method for lie Александр Лашков
[gmx-users] How to calculate binding free energy of the charged ligand and protein Александр Лашков
[gmx-users] No.of ethanol molecules passing Александр Лашков
[gmx-users] No.of ethanol molecules passing Александр Лашков
[gmx-users] topology can't be generated by pdb2gmx with drude force field embedded 严攀
[gmx-users] topology can't be generated by pdb2gmx with drude force field embedded 严攀
[gmx-users] 回复：topology can't be generated by pdb2gmx with drude force field embedded 严攀
[gmx-users] Error: Atoms in the .top are not numbered consecutively 변진영
[gmx-users] Error: Atoms in the .top are not numbered consecutively 변진영
[gmx-users] Error: Atoms in the .top are not numbered consecutively 변진영
[gmx-users] Question: How to delete water 변진영

Last message date: Tue Dec 31 17:55:09 CET 2019
Archived on: Tue Dec 31 17:55:10 CET 2019

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