January 2019 Archives by author

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Starting: Tue Jan 1 06:39:07 CET 2019
Ending: Thu Jan 31 19:11:32 CET 2019
Messages: 437

[gmx-users] AMD 32 core TR Mark Abraham
[gmx-users] how to calculated potential energy ? Mark Abraham
[gmx-users] Response required Mark Abraham
[gmx-users] simulating large bilayer systems Mark Abraham
[gmx-users] Simulation with vacuum interface Mark Abraham
[gmx-users] Simulation with vacuum interface Mark Abraham
[gmx-users] how to calculated potential energy ? Mark Abraham
[gmx-users] How to perform RAMD in gromacs -reg Mark Abraham
[gmx-users] Selections in gromacs Mark Abraham
[gmx-users] How can I install same gromacs on few servers Mark Abraham
[gmx-users] Shell platform for GROMACS on Windows? Mark Abraham
[gmx-users] Gromacs 5.1.4 with GTX 780TI on Ubuntu 16.04; upgraded with GTX1080TI Mark Abraham
[gmx-users] failing of g_membed Mark Abraham
[gmx-users] calculate interaction energy between two proteins Mark Abraham
[gmx-users] Dihedral restraints Mark Abraham
[gmx-users] Status of GROMACS native Windows Builds Mark Abraham
[gmx-users] Dihedral restraints Mark Abraham
[gmx-users] Free energy calculation of Histone Mark Abraham
[gmx-users] Status of GROMACS native Windows Builds Mark Abraham
[gmx-users] Status of GROMACS native Windows Builds Mark Abraham
[gmx-users] Dihedral restraints Mark Abraham
[gmx-users] Why pdb2gmx could not accept tip4pd as the water model? Mark Abraham
[gmx-users] restart simulations Mark Abraham
[gmx-users] different nvidia-smi/gmx GPU_IDs Mark Abraham
[gmx-users] How to use "define = -DPOSRES" in Gromacs 2018? Mark Abraham
[gmx-users] How to use "define = -DPOSRES" in Gromacs 2018? Mark Abraham
[gmx-users] How to use "define = -DPOSRES" in Gromacs 2018? Mark Abraham
[gmx-users] How to use "define = -DPOSRES" in Gromacs 2018? Mark Abraham
[gmx-users] How to use "define = -DPOSRES" in Gromacs 2018? Mark Abraham
[gmx-users] gmx 2019 running problems Mark Abraham
[gmx-users] gmx 2019 performance issues Mark Abraham
[gmx-users] gmx 2019 performance issues Mark Abraham
[gmx-users] What is the equivalent way to do postion restraints only for backbone atoms in Gromacs 2018? Mark Abraham
[gmx-users] What is the equivalent way to do postion restraints only for backbone atoms in Gromacs 2018? Mark Abraham
[gmx-users] combine -rerun and -multi features of mdrun Mark Abraham
[gmx-users] GROMACS 2019: CorrelationsTest and TrajectoryAnalysisUnitTests segfaults on CentOS 7.6 Mark Abraham
[gmx-users] How the "Fmax" is determined without "emtol" in the mdp file? Mark Abraham
[gmx-users] npt equlibration without position restrain Mark Abraham
[gmx-users] Using windows to run gromacs Mark Abraham
[gmx-users] different nvidia-smi/gmx GPU_IDs Mark Abraham
[gmx-users] npt equlibration without position restrain Mark Abraham
[gmx-users] Water molecule in the first hydration shell Mark Abraham
[gmx-users] "Too many LINCS warnings" in a minimization after solvation with coarse-grained waters Mark Abraham
[gmx-users] "Too many LINCS warnings" in a minimization after solvation with coarse-grained waters Mark Abraham
[gmx-users] seeking help for generating combined trajectory files and clusters Mark Abraham
[gmx-users] Error Found by Equilibration Mark Abraham
[gmx-users] seeking help for generating combined trajectory files and clusters Mark Abraham
[gmx-users] seeking help for generating combined trajectory files and clusters Mark Abraham
[gmx-users] Free Energy Change of Dihedral Restraints. Mark Abraham
[gmx-users] Doubts regarding gen-seed, ld-seed and .cpt file. Mark Abraham
[gmx-users] Doubts regarding gen-seed, ld-seed and .cpt file. Mark Abraham
[gmx-users] pdb2gmx error due to terminal capping of peptide Mark Abraham
[gmx-users] (no subject) Mark Abraham
[gmx-users] g_dist equivalent in Version 5.* Mark Abraham
[gmx-users] Change PBC box size after simulation. Mark Abraham
[gmx-users] Print Neighbour list Mark Abraham
[gmx-users] Print Neighbour list Mark Abraham
[gmx-users] Gromacs 2018.5 with CUDA Mark Abraham
[gmx-users] Gromacs 2018.5 with CUDA Mark Abraham
[gmx-users] g_dist equivalent in Version 5.* Max Adamyan
[gmx-users] Change PBC box size after simulation. Max Adamyan
[gmx-users] Change PBC box size after simulation. Max Adamyan
[gmx-users] g_dist equivalent in Version 5.* Max Adamyan
[gmx-users] g_dist equivalent in Version 5.* Max Adamyan
[gmx-users] g_dist equivalent in Version 5.* Max Adamyan
[gmx-users] g_dist equivalent in Version 5.* Max Adamyan
[gmx-users] How can I install same gromacs on few servers Shlomit Afgin
[gmx-users] Large system Ali Ahmed
[gmx-users] High potential energy Ali Ahmed
[gmx-users] ion population in between my systems Bukunmi Akinwunmi
[gmx-users] Density of a droplet in spherical coordinate Alex
[gmx-users] REMD Plots Joel Awuah
[gmx-users] delete non-protein atoms in md trajectory B.B. BHATTARAI
[gmx-users] "Too many LINCS warnings" in a minimization after solvation with coarse-grained waters Fotis Baltoumas
[gmx-users] "Too many LINCS warnings" in a minimization after solvation with coarse-grained waters Fotis Baltoumas
[gmx-users] Fw: Hi Jianna Blocchi
[gmx-users] ramachandran plot Subhomoi Borkotoky
[gmx-users] How to use "define = -DPOSRES" in Gromacs 2018? Kevin Boyd
[gmx-users] why .top file is not updated with added waters in "gmx solvate" if customised water.gro is provided? Kevin Boyd
[gmx-users] delay at start Michael Brunsteiner
[gmx-users] trap invalid opcode Michael Brunsteiner
[gmx-users] delay at start Michael Brunsteiner
[gmx-users] Calculating tilt angle with respect to the membrane normal zeineb SI CHAIB
[gmx-users] Calculating tilt angle with respect to the membrane normal zeineb SI CHAIB
[gmx-users] Nonsense timing accounting with OpenCL in Haswell Elton Carvalho
[gmx-users] Nonsense timing accounting with OpenCL in Haswell Elton Carvalho
[gmx-users] Why pdb2gmx could not accept tip4pd as the water model? ZHANG Cheng
[gmx-users] Why pdb2gmx could not accept tip4pd as the water model? ZHANG Cheng
[gmx-users] Why pdb2gmx could not accept tip4pd as the water model? ZHANG Cheng
[gmx-users] Why pdb2gmx could not accept tip4pd as the water model? ZHANG Cheng
[gmx-users] How to make a gro water model from a a99SB-disp force field? ZHANG Cheng
[gmx-users] How to use "define = -DPOSRES" in Gromacs 2018? ZHANG Cheng
[gmx-users] How to use "define = -DPOSRES" in Gromacs 2018? ZHANG Cheng
[gmx-users] How to use "define = -DPOSRES" in Gromacs 2018? ZHANG Cheng
[gmx-users] Use all-atom PDB or coarse-grained PDB as the restraints for grompp a coarse-grained gro? ZHANG Cheng
[gmx-users] What is the equivalent way to do postion restraints only for backbone atoms in Gromacs 2018? ZHANG Cheng
[gmx-users] What is the equivalent way to do postion restraints only for backbone atoms in Gromacs 2018? ZHANG Cheng
[gmx-users] Use all-atom PDB or coarse-grained PDB as the restraints for grompp a coarse-grained gro? ZHANG Cheng
[gmx-users] How to visualise the dodecahedron in Pymol or VMD? ZHANG Cheng
[gmx-users] How the "Fmax" is determined without "emtol" in the mdp file? ZHANG Cheng
[gmx-users] How the "Fmax" is determined without "emtol" in the mdp file? ZHANG Cheng
[gmx-users] why .top file is not updated with added waters in "gmx solvate" if customised water.gro is provided? ZHANG Cheng
[gmx-users] "Too many LINCS warnings" in a minimization after solvation with coarse-grained waters ZHANG Cheng
[gmx-users] "Too many LINCS warnings" in a minimization after solvation with coarse-grained waters ZHANG Cheng
[gmx-users] "Too many LINCS warnings" in a minimization after solvation with coarse-grained waters ZHANG Cheng
[gmx-users] "Too many LINCS warnings" in a minimization after solvation with coarse-grained waters ZHANG Cheng
[gmx-users] What is the difference of using "system" and separating groups for "tc-grps"? ZHANG Cheng
[gmx-users] What is the difference of using "system" and separating groups for "tc-grps"? ZHANG Cheng
[gmx-users] How to adjust the default protonation states in martini itp files? ZHANG Cheng
[gmx-users] How to adjust the default protonation states in martini itp files? ZHANG Cheng
[gmx-users] How to set the inter-chain disulfind bond in martini? ZHANG Cheng
[gmx-users] How to set the inter-chain disulfind bond in martini? ZHANG Cheng
[gmx-users] the meaning of "pV term" in "gmx energy" Zhang Chi
[gmx-users] Print Neighbour list Paolo Conflitti
[gmx-users] Print Neighbour list Paolo Conflitti
[gmx-users] Print Neighbour list Paolo Conflitti
[gmx-users] ParmED Hosein Geraili Daronkola
[gmx-users] Large system Bratin Kumar Das
[gmx-users] Large system Bratin Kumar Das
[gmx-users] Water molecule in the first hydration shell Bratin Kumar Das
[gmx-users] how to generate the topology files for beta-cyclodextrin using gmx? Bratin Kumar Das
[gmx-users] No pressure coupling in X direction Sam David
[gmx-users] Running Replica Exchange with Solute Tempering (REST2) with CHARMM36M Aram Davtyan
[gmx-users] Running Replica Exchange with Solute Tempering (REST2) with CHARMM36M Aram Davtyan
[gmx-users] radius of gyration and moment of inertia Aishwarya Dhar
[gmx-users] Radius of gyration and moment of inertia Aishwarya Dhar
[gmx-users] gromacs.org_gmx-users Digest, Vol 177, Issue 90 Aishwarya Dhar
[gmx-users] Radius of gyration and moment of inertia (Dallas Warren) Aishwarya Dhar
[gmx-users] Free Energy Change of Dihedral Restraints. Drew
[gmx-users] gmx covar and gmx anaeig Özge ENGİN
[gmx-users] Shell platform for GROMACS on Windows? Neena Susan Eappen
[gmx-users] Shell platform for GROMACS on Windows? Neena Susan Eappen
[gmx-users] Single precision enough for MD of peptide? Neena Susan Eappen
[gmx-users] Single precision enough for MD of peptide? Neena Susan Eappen
[gmx-users] pdb2gmx error due to terminal capping of peptide Neena Susan Eappen
[gmx-users] Scroll through previous questions Neena Susan Eappen
[gmx-users] Rotation matrix sequence Eugenio Gil
[gmx-users] info about gpus Stefano Guglielmo
[gmx-users] discrepancy between system charge when starting simulation from a snapshot from another simulation Shubhangi Gupta
[gmx-users] differences in plot between gromacs and vmd Shubhangi Gupta
[gmx-users] Fw: extremum value of rvdw rcoulomb rlist parameter Hamid
[gmx-users] AMD 32 core TR Tamas Hegedus
[gmx-users] AMD 32 core TR Tamas Hegedus
[gmx-users] AMD 32 core TR Tamas Hegedus
[gmx-users] ramachandran plot Tamas Hegedus
[gmx-users] different nvidia-smi/gmx GPU_IDs Tamas Hegedus
[gmx-users] different nvidia-smi/gmx GPU_IDs Tamas Hegedus
[gmx-users] gmx 2019 running problems Tamas Hegedus
[gmx-users] gmx 2019 running problems Tamas Hegedus
[gmx-users] gmx 2019 performance issues Tamas Hegedus
[gmx-users] gmx 2019 performance issues Tamas Hegedus
[gmx-users] gromacs 2016.3 solvate error for methanol water mixture Hermann, Johannes
[gmx-users] gromacs 2016.3 solvate error for methanol water mixture - bug? Hermann, Johannes
[gmx-users] gromacs 2016.3 solvate error for methanol water mixture - bug? Hermann, Johannes
[gmx-users] Help with gmx select Yasser Almeida Hernández
[gmx-users] calculate angle between two beeta sheet SHAHEE ISLAM
[gmx-users] calculate angle between two beeta sheet SHAHEE ISLAM
[gmx-users] calculate interaction energy between two proteins SHAHEE ISLAM
[gmx-users] calculate interaction energy between two proteins SHAHEE ISLAM
[gmx-users] calculate interaction energy between two proteins SHAHEE ISLAM
[gmx-users] calculate interaction energy between two proteins SHAHEE ISLAM
[gmx-users] how to create a index file for angle calculation SHAHEE ISLAM
[gmx-users] Query regarding Preferential Interaction Coefficient Calculation ISHRAT JAHAN
[gmx-users] Fwd: Query regarding Preferential Interaction Coefficient Calculation ISHRAT JAHAN
[gmx-users] Water molecule in the first hydration shell ISHRAT JAHAN
[gmx-users] Water molecule in the first hydration shell ISHRAT JAHAN
[gmx-users] Water molecule in the first hydration shell ISHRAT JAHAN
[gmx-users] Water molecule in the first hydration shell ISHRAT JAHAN
[gmx-users] Preferential interaction coefficient (PIC) ISHRAT JAHAN
[gmx-users] Distance restraints at topology file between gromacs-5.1.4 and gromacs-2018.4 Jang, Jae W.
[gmx-users] REMD Plots Shan Jayasinghe
[gmx-users] REMD Plots Shan Jayasinghe
[gmx-users] Using windows to run gromacs Quin K
[gmx-users] Using windows to run gromacs Quin K
[gmx-users] Gromacs 5.1.4 with GTX 780TI on Ubuntu 16.04; upgraded with GTX1080TI Adarsh V. K.
[gmx-users] Driver 410 solved the issue. Re: Gromacs 5.1.4 with GTX 780TI on Ubuntu 16.04; upgraded with GTX1080TI Adarsh V. K.
[gmx-users] free energy calculation for histone Ayesha Kanwal
[gmx-users] Free energy calculation of Histone Ayesha Kanwal
[gmx-users] User defined tabulated potential for a particle with only repulsive interactions, in water Braden Kelly
[gmx-users] g_mmpbsa parameter verify: using last 5ns of MD trajectory for binding energy calculation. Seketoulie Keretsu
[gmx-users] inflategro2 Netaly Khazanov
[gmx-users] inflategro2 Netaly Khazanov
[gmx-users] failing of g_membed Netaly Khazanov
[gmx-users] failing of g_membed Netaly Khazanov
[gmx-users] regarding editconf Ali Khodayari
[gmx-users] regarding editconf Ali Khodayari
[gmx-users] regarding editconf Ali Khodayari
[gmx-users] turning off non-bonded terms Ali Khodayari
[gmx-users] turning off non-bonded terms Ali Khodayari
[gmx-users] Energy cal from MD simulations Lod King
[gmx-users] Too many LINCS warnings with CaDA model, User-defined potential, Stochastic dynamics integrator Srinath Kompella
[gmx-users] Too many LINCS warnings with CaDA model, User-defined potential, Stochastic dynamics integrator Srinath Kompella
[gmx-users] "Too many LINCS warnings" in a minimization aftersolvation with coarse-grained waters P C Kroon
[gmx-users] How to set the inter-chain disulfind bond in martini? P C Kroon
[gmx-users] "Too many LINCS warnings" in a minimization after solvation with coarse-grained waters Peter Kroon
[gmx-users] "Too many LINCS warnings" in a minimization after solvation with coarse-grained waters Peter Kroon
[gmx-users] How to adjust the default protonation states in martini itp files? Peter Kroon
[gmx-users] How to adjust the default protonation states in martini itp files? Peter Kroon
[gmx-users] Calculate potential as function of time Indu Kumari
[gmx-users] Restarting a simulation: failed to lock the log file Kutzner, Carsten
[gmx-users] GCC versus ICC for GROMACS 2018 Kutzner, Carsten
[gmx-users] GROMACS Infrastructure Kutzner, Carsten
[gmx-users] [MGMS-DS]: Molecular Modelling Workshop + Tim Clark Birthday Symposium: April 08-11, 2019 in Erlangen, Germany Harald Lanig
[gmx-users] Gmx mindist Justin Lemkul
[gmx-users] Interaction energy Justin Lemkul
[gmx-users] how we can add these ions depends on precise physiological concentration? Justin Lemkul
[gmx-users] RMSD plots protein-peptide complex Justin Lemkul
[gmx-users] calculate interaction energy between two proteins Justin Lemkul
[gmx-users] Free energy calculation of Histone Justin Lemkul
[gmx-users] RMSD plots protein-peptide complex Justin Lemkul
[gmx-users] gromacs 2016.3 solvate error for methanol water mixture - bug? Justin Lemkul
[gmx-users] Dihedral restraints Justin Lemkul
[gmx-users] Why pdb2gmx could not accept tip4pd as the water model? Justin Lemkul
[gmx-users] gromacs 2016.3 solvate error for methanol water mixture - bug? Justin Lemkul
[gmx-users] Why pdb2gmx could not accept tip4pd as the water model? Justin Lemkul
[gmx-users] RMSD plots protein-peptide complex Justin Lemkul
[gmx-users] How to make a gro water model from a a99SB-disp force field? Justin Lemkul
[gmx-users] Energy cal from MD simulations Justin Lemkul
[gmx-users] Single precision enough for MD of peptide? Justin Lemkul
[gmx-users] How To Calculate The Energy From The Coordinates Of Pdb File? Justin Lemkul
[gmx-users] Conversion CHARMM FF to Gromos54a7 FF Justin Lemkul
[gmx-users] core dumped Justin Lemkul
[gmx-users] regarding editconf Justin Lemkul
[gmx-users] regarding editconf Justin Lemkul
[gmx-users] Single precision enough for MD of peptide? Justin Lemkul
[gmx-users] No pressure coupling in X direction Justin Lemkul
[gmx-users] core dumped Justin Lemkul
[gmx-users] query regarding state.cpt file Justin Lemkul
[gmx-users] Doubt about Steered molecular dynamics Justin Lemkul
[gmx-users] use of DPOSRES without pdb2gmx Justin Lemkul
[gmx-users] About GMX_PRINT_DEBUG_LINES Justin Lemkul
[gmx-users] How the "Fmax" is determined without "emtol" in the mdp file? Justin Lemkul
[gmx-users] RMSD plots protein-protein complex Justin Lemkul
[gmx-users] Water molecule in the first hydration shell Justin Lemkul
[gmx-users] Using windows to run gromacs Justin Lemkul
[gmx-users] why .top file is not updated with added waters in "gmx solvate" if customised water.gro is provided? Justin Lemkul
[gmx-users] [gmx-developers] CHARMM26.FF Justin Lemkul
[gmx-users] turning off non-bonded terms Justin Lemkul
[gmx-users] Simulation with vacuum interface Li, Shi
[gmx-users] ParmED Qinghua Liao
[gmx-users] ParmED Qinghua Liao
[gmx-users] Another last-minute GROMACS job opportunity: Closing Fri Jan 11 :-) Erik Lindahl
[gmx-users] Selections in gromacs Tuanan Lourenço
[gmx-users] gromacs.org_gmx-users Digest, Vol 177, Issue 12 Tuanan Lourenço
[gmx-users] seeking help for generating combined trajectory files and clusters MD
[gmx-users] seeking help for generating combined trajectory files and clusters MD
[gmx-users] seeking help for generating combined trajectory files and clusters MD
[gmx-users] seeking help for generating combined trajectory files and clusters MD
[gmx-users] Problem in velocity plot while doing MD simulation of DNA protein with E field ARNAB MUKHERJEE
[gmx-users] Doubts regarding gen-seed, ld-seed and .cpt file. Maity, Sayan
[gmx-users] Doubts regarding gen-seed, ld-seed and .cpt file. Maity, Sayan
[gmx-users] Doubts regarding gen-seed, ld-seed and .cpt file. Maity, Sayan
[gmx-users] combine -rerun and -multi features of mdrun Andreas Mecklenfeld
[gmx-users] about 165 gromacs bug in the list Santosh Kumar Meena
[gmx-users] modified peptide parametrization Nawel Mele
[gmx-users] restart simulations Rita Paiva Melo
[gmx-users] restart simulations Rita Paiva Melo
[gmx-users] Shell platform for GROMACS on Windows? Wahab Mirco
[gmx-users] Status of GROMACS native Windows Builds Wahab Mirco
[gmx-users] Status of GROMACS native Windows Builds Wahab Mirco
[gmx-users] Results of villin headpiece with AMD 8 core Wahab Mirco
[gmx-users] Results of villin headpiece with AMD 8 core Wahab Mirco
[gmx-users] Results of villin headpiece with AMD 8 core Wahab Mirco
[gmx-users] Results of villin headpiece with AMD 8 core Wahab Mirco
[gmx-users] How To Calculate The Energy From The Coordinates Of Pdb File? Mehdi Mirzaie
[gmx-users] RMSD plots protein-peptide complex Dr. Seema Mishra
[gmx-users] RMSD plots protein-peptide complex Dr. Seema Mishra
[gmx-users] RMSD plots protein-peptide complex Dr. Seema Mishra
[gmx-users] RMSD plots protein-peptide complex Dr. Seema Mishra
[gmx-users] RMSD plots protein-protein complex Dr. Seema Mishra
[gmx-users] RMSD plots protein-protein complex Dr. Seema Mishra
[gmx-users] energygrp-excl with wall setting Ahmed Mohammed
[gmx-users] Box gets big when using walls during NPT Ahmed Mohammed
[gmx-users] Calculating distance between solute and solid surface Ahmed Mohammed
[gmx-users] Clustsize and -mol option Moir, Michael (MMoir)
[gmx-users] info about gpus Moir, Michael (MMoir)
[gmx-users] Gromacs 2018.5 with CUDA Benson Muite
[gmx-users] WG: Issue with CUDA and gromacs Benson Muite
[gmx-users] WG: Issue with CUDA and gromacs Benson Muite
[gmx-users] Gromacs Tutorials Benson Muite
[gmx-users] (no subject) Saumyak Mukherjee
[gmx-users] About GMX_PRINT_DEBUG_LINES Mahmood Naderan
[gmx-users] About fprintf and debugging Mahmood Naderan
[gmx-users] COM laura O.
[gmx-users] COM laura O.
[gmx-users] COM laura O.
[gmx-users] COM laura O.
[gmx-users] COM laura O.
[gmx-users] COM laura O.
[gmx-users] g_dist equivalent in Version 5.* laura O.
[gmx-users] g_mmpbsa for rna-rna complex Atila Petrosian
[gmx-users] GROMACS Infrastructure Nam Pho
[gmx-users] Running Replica Exchange with Solute Tempering (REST2) with CHARMM36M Thomas Piggot
[gmx-users] Problem w.r.t simulation with a Heme containing protein Prasanth G, Research Scholar
[gmx-users] Help w.r.t enhancing the node performance for simulation Prasanth G, Research Scholar
[gmx-users] Help with respect to processing protein with FE2+ Prasanth G, Research Scholar
[gmx-users] npt equlibration without position restrain Olga Press
[gmx-users] npt equlibration without position restrain Olga Press
[gmx-users] npt equlibration without position restrain Olga Press
[gmx-users] Calculate potential as function of time Rituraj Purohit
[gmx-users] different nvidia-smi/gmx GPU_IDs Szilárd Páll
[gmx-users] gmx 2019 performance issues Szilárd Páll
[gmx-users] gmx 2019 performance issues Szilárd Páll
[gmx-users] delay at start Szilárd Páll
[gmx-users] Gromacs 2018.5 with CUDA Szilárd Páll
[gmx-users] Gromacs 2018.5 with CUDA Szilárd Páll
[gmx-users] Gromacs 2018.5 with CUDA Szilárd Páll
[gmx-users] WG: Issue with CUDA and gromacs Szilárd Páll
[gmx-users] About fprintf and debugging Szilárd Páll
[gmx-users] methods of installing NVIDIA display drivers [forked from Re: Gromacs 2018.5 with CUDA] Szilárd Páll
[gmx-users] WG: Issue with CUDA and gromacs Szilárd Páll
[gmx-users] Calculating bonded and non-bonded energy for a set of contiguous atoms Ashraya Ravikumar
[gmx-users] Large system Anuj Ray
[gmx-users] Large system Anuj Ray
[gmx-users] Large system Anuj Ray
[gmx-users] simulating large bilayer systems Anuj Ray
[gmx-users] COM Joaquim Rui de Castro Rodrigues
[gmx-users] (no subject) Satya Ranjan Sahoo
[gmx-users] GROMACS 2019: CorrelationsTest and TrajectoryAnalysisUnitTests segfaults on CentOS 7.6 Åke Sandgren
[gmx-users] GROMACS 2019: CorrelationsTest and TrajectoryAnalysisUnitTests segfaults on CentOS 7.6 Åke Sandgren
[gmx-users] (no subject) Soham Sarkar
[gmx-users] (no subject) Soham Sarkar
[gmx-users] Dispersion Correction using Charmm36 FF and compressibility Frederic Schneider
[gmx-users] Nonsense timing accounting with OpenCL in Haswell Schulz, Roland
[gmx-users] trap invalid opcode Schulz, Roland
[gmx-users] About fprintf and debugging Schulz, Roland
[gmx-users] Bennet error in FEP-calculations for charged ligands. Artem Shekhovtsov
[gmx-users] Bennet error in FEP-calculations for charged ligands. Artem Shekhovtsov
[gmx-users] Bennet error in FEP-calculations for charged ligands. Michael Shirts
[gmx-users] Bennet error in FEP-calculations for charged ligands. Michael Shirts
[gmx-users] how to generate the topology files for beta-cyclodextrin using gmx? Edjan Silva
[gmx-users] Regarding self-assembly of Peptides Omkar Singh
[gmx-users] regarding editconf Omkar Singh
[gmx-users] gmx hbond Smith, Micholas D.
[gmx-users] What is the difference of using "system" and separating groups for "tc-grps"? Eric Smoll
[gmx-users] Scroll through previous questions Eric Smoll
[gmx-users] EMBO Workshop: Visualising Biological Data (VIZBI 2019) is approaching! Björn Sommer
[gmx-users] 2nd CfP EuroVis 2019 Workshop on Molecular Graphics and Visual Analysis of Molecular Data Björn Sommer
[gmx-users] how can I get two parallel lysin in the same box? Giuseppe R Del Sorbo
[gmx-users] about 165 gromacs bug in the list David van der Spoel
[gmx-users] Gromacs 5.1.4 with GTX 780TI on Ubuntu 16.04; upgraded with GTX1080TI David van der Spoel
[gmx-users] gmx covar and gmx anaeig David van der Spoel
[gmx-users] Dihedral restraints ABEL Stephane
[gmx-users] Dihedral restraints ABEL Stephane
[gmx-users] Dihedral restraints ABEL Stephane
[gmx-users] WG: Issue with CUDA and gromacs Tafelmeier, Stefanie
[gmx-users] WG: Issue with CUDA and gromacs Tafelmeier, Stefanie
[gmx-users] WG: Issue with CUDA and gromacs Tafelmeier, Stefanie
[gmx-users] COM pulling: Reference position in space Quyen Vu Van
[gmx-users] No pressure coupling in X direction Quyen Vu Van
[gmx-users] No pressure coupling in X direction Quyen Vu Van
[gmx-users] Doubt about Steered molecular dynamics Quyen Vu Van
[gmx-users] Doubt about Steered molecular dynamics Quyen Vu Van
[gmx-users] Doubt about Steered molecular dynamics Quyen Vu Van
[gmx-users] perl water_deletor.pl Quyen Vu Van
[gmx-users] Calculate potential as function of time Quyen Vu Van
[gmx-users] regarding editconf Quyen VuVan
[gmx-users] Calculate potential as function of time Quyen VuVan
[gmx-users] COM Quyen VuVan
[gmx-users] COM Quyen VuVan
[gmx-users] N-Formylmethionine Parker de Waal
[gmx-users] Surface Tension: equation and tail corrections? Wang, Xiaoxiang
[gmx-users] Response required Dallas Warren
[gmx-users] Question on gmx editconf, pbc and NPT Dallas Warren
[gmx-users] Heavyh for ligand Dallas Warren
[gmx-users] RDF in gromacs Dallas Warren
[gmx-users] how to create a index file for angle calculation Dallas Warren
[gmx-users] Error Found by Equilibration Dallas Warren
[gmx-users] radius of gyration and moment of inertia Dallas Warren
[gmx-users] Density of a droplet in spherical coordinate Dallas Warren
[gmx-users] differences in plot between gromacs and vmd Dallas Warren
[gmx-users] Radius of gyration and moment of inertia Dallas Warren
[gmx-users] Error Found by Equilibration Lianxin Xin
[gmx-users] Error Found by Equilibration Lianxin Xin
[gmx-users] Conversion CHARMM FF to Gromos54a7 FF Salman Zarrini
[gmx-users] perl water_deletor.pl Salman Zarrini
[gmx-users] how to calculated potential energy ? milad bagheri
[gmx-users] how we can add these ions depends on precise physiological concentration? milad bagheri
[gmx-users] how to calculate potential energy or short-range and long-range energy and enthalpy per residue milad bagheri
[gmx-users] calculate potential energy or short-range and long-range energy and enthalpy per residue milad bagheri
[gmx-users] GROMACS 2018.5 patch release available Paul bauer
[gmx-users] query regarding state.cpt file sudha bhagwati
[gmx-users] query regarding state.cpt file sudha bhagwati
[gmx-users] Results of villin headpiece with AMD 8 core p buscemi
[gmx-users] Results of villin headpiece with AMD 8 core p buscemi
[gmx-users] AMD 32 core TR paul buscemi
[gmx-users] gmx hbond paul buscemi
[gmx-users] Gromacs 5.1.4 with GTX 780TI on Ubuntu 16.04; upgraded with GTX1080TI paul buscemi
[gmx-users] Gromacs 5.1.4 with GTX 780TI on Ubuntu 16.04; upgraded with GTX1080TI paul buscemi
[gmx-users] AMD 32 core TR paul buscemi
[gmx-users] Results of villin headpiece with AMD 8 core paul buscemi
[gmx-users] Results of villin headpiece with AMD 8 core paul buscemi
[gmx-users] Results of villin headpiece with AMD 8 core paul buscemi
[gmx-users] gmx 2019 running problems paul buscemi
[gmx-users] gmx 2019 running problems paul buscemi
[gmx-users] different nvidia-smi/gmx GPU_IDs paul buscemi
[gmx-users] Density of a droplet in spherical coordinate paul buscemi
[gmx-users] calculate angle between two beeta sheet atanu das
[gmx-users] Changing mdp options for a restart dgfd dgdfg
[gmx-users] how to generate the topology files for beta-cyclodextrin using gmx? dgfd dgdfg
[gmx-users] (no subject) marzieh gharouni
[gmx-users] RMSD plots protein-protein complex marzieh gharouni
[gmx-users] amber99parmbsc1 force field spss4 at iacs.res.in
[gmx-users] core dumped rabee khorram
[gmx-users] core dumped rabee khorram
[gmx-users] core dumped rabee khorram
[gmx-users] perl water_deletor.pl rabee khorram
[gmx-users] multiple GPU usage for simulation praveen kumar
[gmx-users] multiple GPU usage for simulation praveen kumar
[gmx-users] gmx_clusterByFeatures - Features Based Conformational Clustering of MD trajectories rajendra kumar
[gmx-users] Restarting a simulation: failed to lock the log file morpheus
[gmx-users] Results of villin headpiece with AMD 8 core pbuscemi
[gmx-users] Results of villin headpiece with AMD 8 core pbuscemi
[gmx-users] Large system pbuscemi at q.com
[gmx-users] AMD 32 core TR pbuscemi at q.com
[gmx-users] use of DPOSRES without pdb2gmx pbuscemi at q.com
[gmx-users] use of DPOSRES without pdb2gmx pbuscemi at q.com
[gmx-users] multiple GPU usage for simulation pbuscemi at q.com
[gmx-users] modeling evaporation NVP NVE pbuscemi at q.com
[gmx-users] how can I get two parallel lysin in the same box? pbuscemi at q.com
[gmx-users] Gromacs 2018.5 with CUDA pbuscemi at q.com
[gmx-users] WG: Issue with CUDA and gromacs pbuscemi at q.com
[gmx-users] Gromacs 2018.5 with CUDA pbuscemi at q.com
[gmx-users] (no subject) pbuscemi at q.com
[gmx-users] Interaction energy rose rahmani
[gmx-users] how to calculated potential energy ? rose rahmani
[gmx-users] gmx hbond rose rahmani
[gmx-users] gmx hbond rose rahmani
[gmx-users] RDF in gromacs daniel madulu shadrack
[gmx-users] SIMtoEXP spftware shakira shukoor
[gmx-users] ramachandran plot zaved at tezu.ernet.in
[gmx-users] ramachandran plot zaved at tezu.ernet.in
[gmx-users] ramachandran plot zaved at tezu.ernet.in
[gmx-users] Comparison of PMF profiles in different states of a protein gmx user1
[gmx-users] ligand dissociation in gromacs venkat
[gmx-users] Gromacs 2018.5 with CUDA Владимир Богданов
[gmx-users] Gromacs 2018.5 with CUDA Владимир Богданов

Last message date: Thu Jan 31 19:11:32 CET 2019
Archived on: Thu Jan 31 19:11:34 CET 2019

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