May 2019 Archives by thread
Starting: Wed May 1 13:08:02 CEST 2019
Ending: Fri May 31 12:52:36 CEST 2019
Messages: 341
- [gmx-users] 2019.2 build warnings
Szilárd Páll
- [gmx-users] Failed tests, need help in troubleshooting
Szilárd Páll
- [gmx-users] Average rmsd
neelam wafa
- [gmx-users] Gromacs 2019.2 on Power9 + Volta GPUs (building and running)
Alex
- [gmx-users] Flory-Huggins parameter
Alex
- [gmx-users] multiple replica trajectory analysis
vijayakumar gosu
- [gmx-users] Membrane-protein Simulation
Sankaran SV .
- [gmx-users] gmx trjconv does not produce exact .gro file (slightly different box length)
Faezeh Pousaneh
- [gmx-users] problem regarding gmx trjconv
Saumyak Mukherjee
- [gmx-users] Electric field applied to a water box
Nidhin Thomas
- [gmx-users] gmx trjconv
Dhrubajyoti Maji
- [gmx-users] GROMACS job opportunity: Scientific programmer at KTH Royal Institute of Technology (May 31 deadline)
Mark Abraham
- [gmx-users] H bond dynamics, remove thermostat?
Neena Susan Eappen
- [gmx-users] gmx mdrun with gpu
Maryam
- [gmx-users] how to change ps x axis format to ns in gyrate.xvg
Ladan Mafakhe
- [gmx-users] Error when compiling 2019.2 with -DGMX_MPI=ON
Dallas Warren
- [gmx-users] GROMOS 54A8 Force field
Kalyanashis Jana
- [gmx-users] Membrane-protein Simulation
Sankaran SV .
- [gmx-users] Aggregate size
Bratin Kumar Das
- [gmx-users] Pot'l energy difference between runs
p buscemi
- [gmx-users] Fwd: atoms are not part of any of the T-Coupling groups
ISHRAT JAHAN
- [gmx-users] water mediated Hbond
spss4 at iacs.res.in
- [gmx-users] GROMOS 54A8 Force field
ABEL Stephane
- [gmx-users] em.mdp
Amin Rouy
- [gmx-users] How to calculate tetrahedral order parameter in GROMACS
Soham Sarkar
- [gmx-users] gromacs.org_gmx-users Digest, Vol 181, Issue 14
Kalyanashis Jana
- [gmx-users] Gromacs2018.5 install with gaussian09 for QM/MM
辛志宏
- [gmx-users] Using grace in windows
DEEPANSHU SINGLA
- [gmx-users] Pressure coupling in expanded ensemble simulations
Gregory Man Kai Poon
- [gmx-users] Implicit Solvent with User Defined Potentials
Akash Banerjee
- [gmx-users] About densmap tool
Yasser Almeida Hernández
- [gmx-users] Error in mdrun
Hanin Omar
- [gmx-users] How to calculate Stress Strain curve in GROMACS
Anh Vo
- [gmx-users] 2019.2 not using all available cores
Dallas Warren
- [gmx-users] Energy conservation problem in NVE simulation for a system with frozen atoms
Yi Ren
- [gmx-users] gmx hbond query
spss4 at iacs.res.in
- [gmx-users] Gromacs2018.5 install with gaussian09 for QM/MM
Groenhof, Gerrit
- [gmx-users] ligand in water
RAHUL SURESH
- [gmx-users] dipole moment of water using TIP3P model
Sabreen Farnaz
- [gmx-users] TIP4P molecules stuck together
John Whittaker
- [gmx-users] mdrun log file question
Hanin Omar
- [gmx-users] charge density of multiple frames in a limited region
p buscemi
- [gmx-users] OPLS parameters for O2
Shadi Fuladi
- [gmx-users] Fwd: [Gmx-plumed Query] - Lincs warnings during meta-dynamics calculation of pyranose sugar using phi and theta as Collective Variables
Amit Singh
- [gmx-users] Topology regarding
RAHUL SURESH
- [gmx-users] NTMPI / NTOMP combination: 10 threads not "reasonable" for GROMACS?
Téletchéa Stéphane
- [gmx-users] HELP - Fatal error gmx pdb2gmx
Edjan Silva
- [gmx-users] How to extract frames from a simulation at regular intervals and make a new trajectory?
Prasanth G, Research Scholar
- [gmx-users] implicit water simulation, Gromacs5.x, point decomposition
Halima Mouhib
- [gmx-users] Strange program behavior after first checkpoint is created
Braden Kelly
- [gmx-users] implicit water simulation mpi
Halima Mouhib
- [gmx-users] help OpenCL build failure
Jacob Farag
- [gmx-users] (no subject)
Mahsa Rezaei
- [gmx-users] Error when using mdrun_mpi
Hanin Omar
- [gmx-users] Gromacs error while running energy minimization step
Muneeswaran S
- [gmx-users] nmr distance restraints
Eiso AB
- [gmx-users] Restart dynamics when trr files removed
CROUZY Serge 119222
- [gmx-users] gromacs.org_gmx-users Digest, Vol 181, Issue 27
Edjan Silva
- [gmx-users] Dihedral restraint for entire super structure
Nagasree Garapati
- [gmx-users] Calculate Young''s modulus using NPT and anisotropic
veerapandian
- [gmx-users] Restart dynamics when trr files removed
CROUZY Serge 119222
- [gmx-users] Young and Cheatham ions parameters for gromacs
Harutyun Sahakyan
- [gmx-users] LINCS error during EM
Dhrubajyoti Maji
- [gmx-users] select an atom for "only" residue with make_ndx
ABEL Stephane
- [gmx-users] Charmm 36m
Coire Gavin-Hanner
- [gmx-users] control parameter on the Lennard-Jones interactions
battistia at libero.it
- [gmx-users] select an atom for "only" residue with make_ndx
ABEL Stephane
- [gmx-users] Where can I find the soruce code calculating the kinetic energy
1185201182
- [gmx-users] Memory corruption by malloc()
Salman Zarrini
- [gmx-users] error: during simulation of martini cg membrane protein
SHAHEE ISLAM
- [gmx-users] number of coordinates in coordinate file does not match topology
mary ko
- [gmx-users] Rupture force definition
Rakesh Mishra
- [gmx-users] select an atom for "only" residue with make_ndx [ Resolved ]
ABEL Stephane
- [gmx-users] Umbrella sampling PMF using pull-geometry=direction
Pradyumn Sharma
- [gmx-users] Membrane protein and ligand simulation
Prasanth G, Research Scholar
- [gmx-users] External electric field applied to water box
Nidhin Thomas
- [gmx-users] gmx_clustsize
Bratin Kumar Das
- [gmx-users] gromacs make check failure
Nelson Chris AWE
- [gmx-users] gromacs.org_gmx-users Digest, Vol 181, Issue 45
Nidhin Thomas
- [gmx-users] Differences between Parrinello-Rahman, Nose-Hoover and MTTK - between LINCS and SHAKE
Anh Vo
- [gmx-users] High pressure variation during NPT equilibration of Protein-ligand system.
Seketoulie Keretsu
- [gmx-users] Calculation of twist angle in gmx helix
Sridip Parui
- [gmx-users] Regarding to find coordination number
Omkar Singh
- [gmx-users] Calculation of twist angle in gmx helix
Sridip Parui
- [gmx-users] How can I modify the speed of some atoms during each step?
Zhang Ke
- [gmx-users] System has non-zero total charge
Shadi Fuladi
- [gmx-users] how to calculate binding energy using MMPBSA
mmousivand93
- [gmx-users] External electric field applied to water box
Nidhin Thomas
- [gmx-users] Use of Restraint itps
p buscemi
- [gmx-users] H-Bond from peptide capping group
Neena Susan Eappen
- [gmx-users] error of missing atoms due to an incorrectness in the .hdb file
Lalehan Ozalp
- [gmx-users] Tool for energy pair distribution function calculation?
Alessandro Triolo
- [gmx-users] Tool for energy pair distribution function calculation?
Alessandro Triolo
- [gmx-users] How to add water molecules one by one into the polymer system
veerapandian
- [gmx-users] Pressure coupling problem
Tam, Benjamin
- [gmx-users] use of index file generated by gmx select
Soham Sarkar
- [gmx-users] gmx trjconv
Alex
- [gmx-users] Gyration tensor
Salman Zarrini
- [gmx-users] Differences between Parrinello-Rahman, Nose-Hoover and MTTK - between LINCS and SHAKE
Anh Vo
- [gmx-users] von Mises stress-strain curve
Anh Vo
- [gmx-users] wrong trajectory resolution gromacs-2018
Leigh M
- [gmx-users] Use of index file generated by gmx select
Soham Sarkar
- [gmx-users] using GPU acceleration in gromacs
Pragati Sharma
- [gmx-users] Multisite ion of Mg in Gromacs
Quyen Vu
- [gmx-users] Segmentation fault, core dumped error
Neena Susan Eappen
- [gmx-users] RMSD for specified length of DNA aptamer
mmousivand93
- [gmx-users] Use of index file generated by gmx select
Soham Sarkar
- [gmx-users] Calculating electron density profile of a lipid bilayer system
Azadeh Alavizargar
- [gmx-users] gromacs.org_gmx-users Digest, Vol 181, Issue 64
ABEL Stephane
- [gmx-users] LIE free energy coefficients
Mohsen Asadbegi
- [gmx-users] Regarding Simulation
Omkar Singh
- [gmx-users] non-water solvent + gmx solvate
Alex
- [gmx-users] index file for special residues
mmousivand93
- [gmx-users] umberlla sampling of protein ligand complex
Negar Parvizi
- [gmx-users] Tilt- angle Distribution
anupama sharma
- [gmx-users] Unusual bond between residues which are capped
Dilip.H.N
- [gmx-users] Broken bonds between peptide and capped terminals when solvated
Dilip.H.N
- [gmx-users] question regarding coulomb potential output
Ali Khodayari
- [gmx-users] Computational electrophysiology (compEL) setup issues
Francesco Petrizzelli
- [gmx-users] Question from new gromacs user
Nabil Abid
- [gmx-users] (no subject)
Negar Parvizi
- [gmx-users] Tilt angle distribution
anupama sharma
- [gmx-users] question about polar.mdp file in MMPBSA
mmousivand93
- [gmx-users] umberlla sampling of protein ligand complex
Negar Parvizi
- [gmx-users] coulombic terms clarification
Mala L Radhakrishnan
- [gmx-users] Stress-Strain curve plot
Anh Vo
- [gmx-users] Parrinello-Rahman vs. Nose-Hoover
Anh Vo
- [gmx-users] FEP in vacuum simulation - inconsistent results among FEP methods
Melania T
- [gmx-users] Timestep in GROMACS simulation
Anh Vo
- [gmx-users] Explaination of some terminology
Anh Vo
- [gmx-users] Timestep in GROMACS simulation
Anh Vo
- [gmx-users] Stress-Strain curve plot
Anh Vo
- [gmx-users] Parrinello-Rahman vs. Nose-Hoover
Anh Vo
- [gmx-users] Computational electrophysiology (compEL) setup issues (Kutzner, Carsten)
Francesco Petrizzelli
- [gmx-users] GROMACS 2018.7 patch release available
Paul bauer
- [gmx-users] Question of constraining bonds
Dong Woo Kang
- [gmx-users] Gromacs error
Budheswar Dehury
- [gmx-users] Calculation of free energy of distance restraints alone
ZACHARY GVILDYS
- [gmx-users] Fw: Attempting REMD tutorial by Mark Abraham
Israel Estrada
- [gmx-users] Topology for alphaketoglutarate to use in Gromacs
Pandya, Akash
- [gmx-users] calculation of polar solvation energy using MMPBSA
mmousivand93
- [gmx-users] Calculating electron density profile of a lipid bilayer system
ABEL Stephane
- [gmx-users] Nabil
Nabil Abid
- [gmx-users] Calculating electron density profile of a lipid bilayer system
ABEL Stephane
Last message date:
Fri May 31 12:52:36 CEST 2019
Archived on: Fri May 31 12:52:37 CEST 2019
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