February 2019 Archives by thread

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Starting: Fri Feb 1 03:30:00 CET 2019
Ending: Thu Feb 28 20:44:11 CET 2019
Messages: 391

• [gmx-users] info about gpus   Moir, Michael (MMoir)
  • [gmx-users] info about gpus   Moir, Michael (MMoir)
  • [gmx-users] info about gpus   Szilárd Páll
• [gmx-users] Make check not passing tests on 2018.5   David Lister
  • [gmx-users] Make check not passing tests on 2018.5   Schulz, Roland
    • [gmx-users] Make check not passing tests on 2018.5   David Lister
  • [gmx-users] Make check not passing tests on 2018.5   Szilárd Páll
    • [gmx-users] Make check not passing tests on 2018.5   David Lister
      • [gmx-users] Make check not passing tests on 2018.5   Szilárd Páll
      • [gmx-users] Make check not passing tests on 2018.5   David Lister
      • [gmx-users] Make check not passing tests on 2018.5   Schulz, Roland
      • [gmx-users] Make check not passing tests on 2018.5   Szilárd Páll
      • [gmx-users] Make check not passing tests on 2018.5   David Lister
      • [gmx-users] Make check not passing tests on 2018.5   Schulz, Roland
• [gmx-users] Atomtype opls_236 not found   Anjali Patel
  • [gmx-users] Atomtype opls_236 not found   Justin Lemkul
• [gmx-users] pull code, help pulling monomers in the same direction   Nawel Mele
• [gmx-users] calculate potential energy or short-range and long-range energy and enthalpy per residue   milad bagheri
• [gmx-users] structure   Faezeh Pousaneh
  • [gmx-users] structure   Dallas Warren
• [gmx-users] info about gpus   Szilárd Páll
  • [gmx-users] info about gpus   paul buscemi
    • [gmx-users] info about gpus   Szilárd Páll
• [gmx-users] Assertion failed with single precision only   Prithwish Nandi
• [gmx-users] martini: what is the column position if "ASP" is changed to "ASP0" in the itp file?   ZHANG Cheng
  • [gmx-users] martini: what is the column position if "ASP" is changed to "ASP0" in the itp file?   Peter Kroon
  • [gmx-users] martini: what is the column position if "ASP" is changed to "ASP0" in the itp file?   ZHANG Cheng
• [gmx-users] Ionic conductivity   Jianna Blocchi
  • [gmx-users] Ionic conductivity   Behnam Ghalami
• [gmx-users] Help regarding applying constraint on individual molecule in a system   anupama sharma
  • [gmx-users] Help regarding applying constraint on individual molecule in a system   Justin Lemkul
• [gmx-users] dt   Alex
  • [gmx-users] dt   Dallas Warren
• [gmx-users] Atomtype opls_236 not found   Anjali Patel
  • [gmx-users] Atomtype opls_236 not found   Justin Lemkul
• [gmx-users] mindist   Sam David
• [gmx-users] comm-mode option for applied external electric field.   ARNAB MUKHERJEE
• [gmx-users] Simulated Annealing   Shan Jayasinghe
  • [gmx-users] Simulated Annealing   Justin Lemkul
    • [gmx-users] Simulated Annealing   Shan Jayasinghe
• [gmx-users] Residue name length   András Ferenc WACHA
  • [gmx-users] Residue name length   Justin Lemkul
    • [gmx-users] Residue name length   András Ferenc WACHA
• [gmx-users] martini: clarification on the Particle definitions (i.e. force field)   ZHANG Cheng
• [gmx-users] martini: How do I know if the coarse-grained (CG) ions are added?   ZHANG Cheng
• [gmx-users] All water molecules inside protein   Dawid das
  • [gmx-users] All water molecules inside protein   David van der Spoel
    • [gmx-users] All water molecules inside protein   Dawid das
• [gmx-users] Radius of gyration and moment of inertia (Dallas Warren)   Aishwarya Dhar
• [gmx-users] gromacs.org_gmx-users Digest, Vol 177, Issue 90   Aishwarya Dhar
• [gmx-users] chemical potential equivalence   aditi singh
• [gmx-users] Radius of gyration and moment of inertia (Dallas Warren)   André Farias de Moura
• [gmx-users] Help for using Lincs along with constraint   anupama sharma
  • [gmx-users] Help for using Lincs along with constraint   Justin Lemkul
• [gmx-users] MD Run Time of Duration   Bruno Santos
  • [gmx-users] MD Run Time of Duration   Justin Lemkul
    • [gmx-users] MD Run Time of Duration   Bruno Santos
• [gmx-users] CMAP TORSION ERROR   Saman Fatihi
  • [gmx-users] CMAP TORSION ERROR   Justin Lemkul
• [gmx-users] computing group virial   Gyorgy Hantal
• [gmx-users] Trouble getting gmx gyrate to work (Windows/Ubuntu)   Ben Drewry
  • [gmx-users] Trouble getting gmx gyrate to work (Windows/Ubuntu)   Justin Lemkul
    • [gmx-users] Trouble getting gmx gyrate to work (Windows/Ubuntu)   Ben Drewry
      • [gmx-users] Trouble getting gmx gyrate to work (Windows/Ubuntu)   Justin Lemkul
• [gmx-users] Validating gromacs protein simulations against experimental NOEs?   Denny Bromley
• [gmx-users] Equilibration step not moving forward   Deepanshi
  • [gmx-users] Equilibration step not moving forward   Kevin Boyd
• [gmx-users] Water permeation through a channel of membrane protein   Naba
• [gmx-users] Density profile in cylindrical coordinates   Alex
• [gmx-users] gmx trjconv -center not working?   Mala L Radhakrishnan
  • [gmx-users] gmx trjconv -center not working?   Mala L Radhakrishnan
    • [gmx-users] gmx trjconv -center not working?   Gyorgy Hantal
      • [gmx-users] gmx trjconv -center not working?   Mala L Radhakrishnan
      • [gmx-users] gmx trjconv -center not working?   Mala L Radhakrishnan
      • [gmx-users] gmx trjconv -center not working?   Benson Muite
      • [gmx-users] gmx trjconv -center not working?   Mala L Radhakrishnan
      • [gmx-users] gmx trjconv -center not working?   Justin Lemkul
      • [gmx-users] gmx trjconv -center not working?   Mala L Radhakrishnan
      • [gmx-users] gmx trjconv -center not working?   Justin Lemkul
      • [gmx-users] gmx trjconv -center not working?   Mala L Radhakrishnan
      • [gmx-users] gmx trjconv -center not working?   Rajat Desikan
      • [gmx-users] gmx trjconv -center not working?   Justin Lemkul
      • [gmx-users] gmx trjconv -center not working?   Rajat Desikan
      • [gmx-users] gmx trjconv -center not working?   Justin Lemkul
      • [gmx-users] gmx trjconv -center not working?   Mala L Radhakrishnan
      • [gmx-users] gmx trjconv -center not working?   Peter Kroon
      • [gmx-users] gmx trjconv -center not working?   Mala L Radhakrishnan
      • [gmx-users] gmx trjconv -center not working?   Justin Lemkul
      • [gmx-users] gmx trjconv -center not working?   Mala L Radhakrishnan
      • [gmx-users] gmx trjconv -center not working?   Justin Lemkul
      • [gmx-users] gmx trjconv -center not working?   Mala L Radhakrishnan
      • [gmx-users] gmx trjconv -center not working?   Justin Lemkul
      • [gmx-users] gmx trjconv -center not working?   Mala L Radhakrishnan
      • [gmx-users] gmx trjconv -center not working?   Justin Lemkul
      • [gmx-users] gmx trjconv -center not working?   Mala L Radhakrishnan
      • [gmx-users] gmx trjconv -center not working?   Mala L Radhakrishnan
• [gmx-users] Water permeation through a channel of membrane protein (Naba)   Joel Janke
• [gmx-users] g_msd Time Unit   Timothy Cholko
  • [gmx-users] g_msd Time Unit   Fotis Baltoumas
    • [gmx-users] g_msd Time Unit   Timothy Cholko
• [gmx-users] Domain decomposition fatal error during production run   Nawel Mele
• [gmx-users] TCAF   Amin Rouy
• [gmx-users] friction constant for free energy calculation   minky son
  • [gmx-users] friction constant for free energy calculation   Justin Lemkul
• [gmx-users] slow gmx   Albert
  • [gmx-users] slow gmx   Mark Abraham
• [gmx-users] CHARMM or AMBETR forcefield for methylated glutamine and glutamic acid.   himanshu joshi
  • [gmx-users] CHARMM or AMBETR forcefield for methylated glutamine and glutamic acid.   Gyorgy Hantal
    • [gmx-users] CHARMM or AMBETR forcefield for methylated glutamine and glutamic acid.   Justin Lemkul
• [gmx-users] offloading PME to GPUs   jing liang
  • [gmx-users] offloading PME to GPUs   Kevin Boyd
    • [gmx-users] offloading PME to GPUs   jing liang
      • [gmx-users] offloading PME to GPUs   Szilárd Páll
      • [gmx-users] offloading PME to GPUs   Kutzner, Carsten
• [gmx-users] Distance COM of two systems   Antonio PEÓN
  • [gmx-users] Distance COM of two systems   Justin Lemkul
  • [gmx-users] Distance COM of two systems   laura O.
• [gmx-users] Ionic conductivity   Jianna Blocchi
  • [gmx-users] Ionic conductivity   Justin Lemkul
• [gmx-users] Position restrained energy minimization   Ashraya Ravikumar
• [gmx-users] Position restrained energy minimization   Ashraya Ravikumar
  • [gmx-users] Position restrained energy minimization   Quyen Vu
    • [gmx-users] Position restrained energy minimization   Peter Kroon
• [gmx-users] Restraints not working during minimization   James
• [gmx-users] Total time of ligand in active site   Pandya, Akash
  • [gmx-users] Total time of ligand in active site   Mark Abraham
• [gmx-users] More details on the "Steepest Descents"   ZHANG Cheng
• [gmx-users] Odd results from rerun for solvent water   Mecklenfeld Andreas
• [gmx-users] atoms-atoms distance   Jianna Blocchi
• [gmx-users] Problem about Cgenff lone pairs   Shujie Fan
  • [gmx-users] Problem about Cgenff lone pairs   Justin Lemkul
    • [gmx-users] Problem about Cgenff lone pairs   Shujie Fan
• [gmx-users] ligand-polymer interaction in triclinic unit cell   Wei-Ta Li
  • [gmx-users] ligand-polymer interaction in triclinic unit cell   Dallas Warren
• [gmx-users] x2top finds 10+ bonds on atoms   paul buscemi
  • [gmx-users] x2top finds 10+ bonds on atoms   paul buscemi
• [gmx-users] GROMACS 2016.6 patch release available   Paul bauer
• [gmx-users] gmx tcaf directions   Amin Rouy
  • [gmx-users] gmx tcaf directions   Benson Muite
    • [gmx-users] gmx tcaf directions   Amin Rouy
      • [gmx-users] gmx tcaf directions   Amin Rouy
• [gmx-users] Fatal error: Cannot find position restraint file restraint.gro   Edjan Silva
  • [gmx-users] Fatal error: Cannot find position restraint file restraint.gro   Justin Lemkul
• [gmx-users] (no subject)   Satya Ranjan Sahoo
  • [gmx-users] (no subject)   Dallas Warren
• [gmx-users] Fatal Lambda error   Angelina Malagodi
  • [gmx-users] Fatal Lambda error   Angelina Malagodi
    • [gmx-users] Fatal Lambda error   Magnus Lundborg
      • [gmx-users] Fatal Lambda error   Mark Abraham
      • [gmx-users] Fatal Lambda error   Angelina Malagodi
      • [gmx-users] Fatal Lambda error   Justin Lemkul
• [gmx-users] Do hydrogen bonds innately exist using mdrun?   James
  • [gmx-users] Do hydrogen bonds innately exist using mdrun?   Justin Lemkul
• [gmx-users] non-bond (Coulomb, van der Waals) interactions scaled down to 40% of their original value   Jianna Blocchi
• [gmx-users] Simulated Annealing   Shan Jayasinghe
  • [gmx-users] Simulated Annealing   Mark Abraham
• [gmx-users] PBC conditions for Vacuum simulation   Neena Susan Eappen
  • [gmx-users] PBC conditions for Vacuum simulation   Mark Abraham
• [gmx-users] The first coordination shell   Jianna Blocchi
  • [gmx-users] The first coordination shell   Dallas Warren
• [gmx-users] how to calculate msrd using the tool of gromacs   wangshaofeng at iae.ac.cn
• [gmx-users] Periodic Boundary Conditions   marzieh gharouni
  • [gmx-users] Periodic Boundary Conditions   Justin Lemkul
• [gmx-users] gromacs.org_gmx-users Digest, Vol 178, Issue 37   James
  • [gmx-users] Do hydrogen bonds innately exist using mdrun?   Peter Kroon
  • [gmx-users] Do hydrogen bonds innately exist using mdrun?   Justin Lemkul
• [gmx-users] Problem with extending simulation with checkpoint files after running from parent directory   Cian Hamilton
• [gmx-users] How to use "echo" to output index file with only one command line?   ZHANG Cheng
  • [gmx-users] How to use "echo" to output index file with only one command line?   Pedro Deira
    • [gmx-users] How to use "echo" to output index file with only one command line?   lucioric
• [gmx-users] help for debye waller factor calcuations   wangshaofeng at iae.ac.cn
  • [gmx-users] help for debye waller factor calcuations   Zhang Chi
• [gmx-users] random initial failure   Harry Mark Greenblatt
  • [gmx-users] random initial failure   Szilárd Páll
    • [gmx-users] random initial failure   Harry Mark Greenblatt
• [gmx-users] Obtaining opls forcefield   Valerio
• [gmx-users] Obtaining opls forcefield   Valerio
  • [gmx-users] Obtaining opls forcefield   dgfd dgdfg
• [gmx-users] Phosphorylated serine and threonine residues (Gromacs MD)   Swapnil Bhujbal
  • [gmx-users] Fwd: Phosphorylated serine and threonine residues (Gromacs MD)   Swapnil Bhujbal
    • [gmx-users] Fwd: Phosphorylated serine and threonine residues (Gromacs MD)   Najamuddin Memon
• [gmx-users] Fatal error: Magic Number Error in XTC file   Edjan Silva
  • [gmx-users] Fatal error: Magic Number Error in XTC file   Justin Lemkul
• [gmx-users] How to use "echo" to output index file with only one command line?   ZHANG Cheng
  • [gmx-users] How to use "echo" to output index file with only one command line?   Mark Abraham
  • [gmx-users] How to use "echo" to output index file with only one command line?   Pedro Deira
• [gmx-users] output files g_energy -vis   Neila Machado
  • [gmx-users] g_energy -vis output files   Neila Machado
    • [gmx-users] g_energy -vis output files   Neila Machado
• [gmx-users] error in calculating free energy of solvation   daniel madulu shadrack
  • [gmx-users] error in calculating free energy of solvation   Justin Lemkul
• [gmx-users] Plotting ligand index number corresponding to minimum distance data   Pandya, Akash
• [gmx-users] Maximum number density in gmx densmap   Alex
  • [gmx-users] Fwd: Maximum number density in gmx densmap   Alex
    • [gmx-users] Fwd: Maximum number density in gmx densmap   Mostafa Fakhraee
      • [gmx-users] Fwd: Maximum number density in gmx densmap   Alex
• [gmx-users] Units for electrical-field-x parameters   Prithwish Nandi
  • [gmx-users] Units for electrical-field-x parameters   Mark Abraham
    • [gmx-users] Units for electrical-field-x parameters   Prithwish Nandi
• [gmx-users] Obtaining opls forcefield   Valerio
  • [gmx-users] Obtaining opls forcefield   Sam David
    • [gmx-users] Obtaining opls forcefield   Valerio
• [gmx-users] Can I take any conformational sub state from REMD   Seera Suryanarayana
• [gmx-users] Performance of GROMACS on GPU's on ORNL Titan?   Michael Shirts
  • [gmx-users] Performance of GROMACS on GPU's on ORNL Titan?   pbuscemi at q.com
• [gmx-users] Automatic calculation of several RDFs   Behnam Ghalami
  • [gmx-users] Automatic calculation of several RDFs   Dallas Warren
• [gmx-users] Compatibility of gromacs 2018.3 with Cuda 10   Sujit Sarkar
  • [gmx-users] Compatibility of gromacs 2018.3 with Cuda 10   Kutzner, Carsten
• [gmx-users] AWH with two bias potentials   Cédric Leyrat
• [gmx-users] AWH with two bias potentials   Berk Hess
  • [gmx-users] AWH with two bias potentials   Cédric Leyrat
    • [gmx-users] AWH with two bias potentials   Berk Hess
      • [gmx-users] AWH with two bias potentials   Berk Hess
      • [gmx-users] AWH with two bias potentials   Cédric Leyrat
      • [gmx-users] AWH with two bias potentials   Berk Hess
      • [gmx-users] AWH with two bias potentials   Berk Hess
      • [gmx-users] AWH with two bias potentials   Cédric Leyrat
      • [gmx-users] AWH with two bias potentials   Berk Hess
• [gmx-users] domain decomposition error >60 ns into simulation on a specific machine   Mala L Radhakrishnan
  • [gmx-users] domain decomposition error >60 ns into simulation on a specific machine   Mark Abraham
    • [gmx-users] domain decomposition error >60 ns into simulation on a specific machine   Mala L Radhakrishnan
• [gmx-users] Unability to generate toplogy files for T3 & T4 residues from 4lnx.pdb   Denish Poudyal
  • [gmx-users] Unability to generate toplogy files for T3 & T4 residues from 4lnx.pdb   Mark Abraham
• [gmx-users] Interaction energies between atoms   Sam David
  • [gmx-users] Interaction energies between atoms   Mark Abraham
    • [gmx-users] Interaction energies between atoms   Quyen Vu
    • [gmx-users] Interaction energies between atoms   lucioric
• [gmx-users] Select one molecule closest to another molecule for all snapshots   Apramita Chand
  • [gmx-users] Select one molecule closest to another molecule for all snapshots   Justin Lemkul
• [gmx-users] How to calculate distance using gromacs?   Edjan Silva
  • [gmx-users] How to calculate distance using gromacs?   Qinghua Liao
  • [gmx-users] How to calculate distance using gromacs?   Justin Lemkul
• [gmx-users] Gromacs Group Project Force-Field Query   Matthew Atkinson
  • [gmx-users] Gromacs Group Project Force-Field Query   Justin Lemkul
• [gmx-users] GROMACS 2019.1 patch release available   Paul bauer
• [gmx-users] issue regarding gromacs software   suchita sakore
  • [gmx-users] issue regarding gromacs software   Valerio
  • [gmx-users] issue regarding gromacs software   Justin Lemkul
  • [gmx-users] issue regarding gromacs software   suchita sakore
    • [gmx-users] issue regarding gromacs software   Justin Lemkul
• [gmx-users] centroid distance for tyrosine   Archana Sonawani-Jagtap
  • [gmx-users] centroid distance for tyrosine   Justin Lemkul
    • [gmx-users] centroid distance for tyrosine   Archana Sonawani-Jagtap
      • [gmx-users] centroid distance for tyrosine   Justin Lemkul
      • [gmx-users] centroid distance for tyrosine   Archana Sonawani-Jagtap
• [gmx-users] syntax for index file in "gmx distance"   ZHANG Cheng
  • [gmx-users] syntax for index file in "gmx distance"   ZHANG Cheng
    • [gmx-users] syntax for index file in "gmx distance"   laura O.
• [gmx-users] Probability of number of atomic contacts   Mahsa
  • [gmx-users] Probability of number of atomic contacts   Justin Lemkul
    • [gmx-users] Probability of number of atomic contacts   Mahsa
      • [gmx-users] Fwd: Probability of number of atomic contacts   Mahsa
      • [gmx-users] Fwd: Probability of number of atomic contacts   Justin Lemkul
      • [gmx-users] Fwd: Probability of number of atomic contacts   Mahsa
• [gmx-users] Error while running grompp command   Nath, Dinesh
  • [gmx-users] Error while running grompp command   Bratin Kumar Das
• [gmx-users] [gmx-developers] Gromacs Project Query   Dallas Warren
• [gmx-users] Building Gromacs on a MacBook Pro with AMD Radeon Pro 560   Michael Williams
• [gmx-users] Computational performance in version 2019-beta3.   Edjan Silva
• [gmx-users] Making Polyamide membrane itp file   이영규
• [gmx-users] How to replacing molecule outside the 2.5nm cutoff distance from protein surface in gromacs?   Shweta Kumari
  • [gmx-users] How to replacing molecule outside the 2.5nm cutoff distance from protein surface in gromacs?   Justin Lemkul
• [gmx-users] Is there a more efficient way to calculate the "gmx distance" with a very long index?   ZHANG Cheng
  • [gmx-users] Is there a more efficient way to calculate the "gmx distance" with a very long index?   ZHANG Cheng
• [gmx-users] Compile Gromacs with OpenCL for MacBook Pro with AMD Radeon Pro 560 GPU   Michael Williams
  • [gmx-users] Compile Gromacs with OpenCL for MacBook Pro with AMD Radeon Pro 560 GPU   Schulz, Roland
    • [gmx-users] Compile Gromacs with OpenCL for MacBook Pro with AMD Radeon Pro 560 GPU   Michael Williams
      • [gmx-users] Compile Gromacs with OpenCL for MacBook Pro with AMD Radeon Pro 560 GPU   Schulz, Roland
  • [gmx-users] Compile Gromacs with OpenCL for MacBook Pro with AMD Radeon Pro 560 GPU   Szilárd Páll
    • [gmx-users] Compile Gromacs with OpenCL for MacBook Pro with AMD Radeon Pro 560 GPU   Michael Williams
      • [gmx-users] Compile Gromacs with OpenCL for MacBook Pro with AMD Radeon Pro 560 GPU   Szilárd Páll
      • [gmx-users] Compile Gromacs with OpenCL for MacBook Pro with AMD Radeon Pro 560 GPU   Michael Williams
      • [gmx-users] Compile Gromacs with OpenCL for MacBook Pro with AMD Radeon Pro 560 GPU   Szilárd Páll
• [gmx-users] analysis following the equlibration of protein-membrane system   Olga Press
• [gmx-users] Bond breakage modelling   Ali Khodayari
  • [gmx-users] Bond breakage modelling   Peter Kroon
    • [gmx-users] Bond breakage modelling   Ali Khodayari
      • [gmx-users] Bond breakage modelling   Paul Bauer
      • [gmx-users] Bond breakage modelling   Ali Khodayari
      • [gmx-users] Bond breakage modelling   Peter Kroon
      • [gmx-users] Bond breakage modelling   Ali Khodayari
• [gmx-users] Minimum distance of ligand molecules   Pandya, Akash
• [gmx-users] salvation free energy - gmx bar   Javier Luque Di Salvo
• [gmx-users] gmx select   Pandya, Akash
• [gmx-users] Hydrogen bond in z direction   Mostafa Fakhraee
• [gmx-users] Theta and gamma angle between tyrosines   Archana Sonawani-Jagtap
• [gmx-users] error while running gmx grompp   Elton Carvalho
• [gmx-users] Simulated Annealing on Gromacs 2019   Li, Shi
• [gmx-users] Residue BGC not found in the database   mary ko
  • [gmx-users] Residue BGC not found in the database   Justin Lemkul
    • [gmx-users] Residue BGC not found in the database   mary ko
      • [gmx-users] Residue BGC not found in the database   Justin Lemkul
      • [gmx-users] Residue BGC not found in the database   mary ko
      • [gmx-users] Residue BGC not found in the database   Justin Lemkul
• [gmx-users] how to increase GMX_OPENMP_MAX_THREADS   Lalehan Ozalp
  • [gmx-users] how to increase GMX_OPENMP_MAX_THREADS   Dallas Warren
  • [gmx-users] how to increase GMX_OPENMP_MAX_THREADS   Szilárd Páll
    • [gmx-users] how to increase GMX_OPENMP_MAX_THREADS   Schulz, Roland
      • [gmx-users] how to increase GMX_OPENMP_MAX_THREADS   Kutzner, Carsten
      • [gmx-users] how to increase GMX_OPENMP_MAX_THREADS   Szilárd Páll
• [gmx-users] Modulation of protein water intermolecular interactions   Sudipta Sinha
• [gmx-users] Modulation of protein water intermolecular interactions   Sudipta Sinha
• [gmx-users] Isothermal compressibility of PEO   Jianna Blocchi
  • [gmx-users] Fw: Isothermal compressibility of PEO   Jianna Blocchi
• [gmx-users] Force field parameters not known   Matthew Stoodley
  • [gmx-users] Force field parameters not known   Peter Stern
• [gmx-users] WHAM bootstrapping independence of windows   Eugenio Gil
• [gmx-users] gmx select help   Pandya, Akash
• [gmx-users] Modulation of protein water intermolecular interactions   Sudipta Sinha
• [gmx-users] Pull code   Alex
• [gmx-users] GROMACS 2018.6 patch release available   Paul bauer
• [gmx-users] calculation of surface tension of a polymer surface   Maria Luisa
• [gmx-users] calculation of surface tension of a polymer surface_2   Maria Luisa
  • [gmx-users] calculation of surface tension of a polymer surface_2   Gyorgy Hantal
• [gmx-users] Free Energy code   Ali Khodayari
• [gmx-users] Ever increasing versions of gromacs and problem of choosing the correct version.   atb files
  • [gmx-users] Ever increasing versions of gromacs and problem of choosing the correct version.   Michael Williams
• [gmx-users] Osmotic pressure calculation   RAHUL SURESH
• [gmx-users] Pull code errors   Ayesha Fatima
  • [gmx-users] Pull code errors   Mark Abraham
    • [gmx-users] Pull code errors   Berk Hess
• [gmx-users] Error detecting AMD GPU in GROMACS 2019.1   Michael Williams
  • [gmx-users] Error detecting AMD GPU in GROMACS 2019.1   Mark Abraham
    • [gmx-users] Error detecting AMD GPU in GROMACS 2019.1   Michael Williams
      • [gmx-users] Error detecting AMD GPU in GROMACS 2019.1   Szilárd Páll
      • [gmx-users] Error detecting AMD GPU in GROMACS 2019.1   Michael Williams
      • [gmx-users] Error detecting AMD GPU in GROMACS 2019.1   Szilárd Páll
• [gmx-users] Error in energy minimization step/could anyone help me   banijamali_fs
  • [gmx-users] Error in energy minimization step/could anyone help me   Dallas Warren
    • [gmx-users] Error in energy minimization step/could anyone help me   Dallas Warren
• [gmx-users] Osmotic pressure calculation, regarding   RAHUL SURESH
• [gmx-users] how to increase GMX_OPENMP_MAX_THREADS   Lalehan Ozalp
• [gmx-users] WG: Issue with CUDA and gromacs   Tafelmeier, Stefanie
• [gmx-users] Simulation crashed - Large VCM, Pressure scaling more than 1%, Bond length not finite   zeineb SI CHAIB
  • [gmx-users] Simulation crashed - Large VCM, Pressure scaling more than 1%, Bond length not finite   Kevin Boyd
  • [gmx-users] Simulation crashed - Large VCM, Pressure scaling more than 1%, Bond length not finite   zeineb SI CHAIB
    • [gmx-users] Simulation crashed - Large VCM, Pressure scaling more than 1%, Bond length not finite   Kevin Boyd
• [gmx-users] how to increase GMX_OPENMP_MAX_THREADS   Lalehan Ozalp
• [gmx-users] Simple way to get last structure from trajectory.   Sergio Perez
  • [gmx-users] Simple way to get last structure from trajectory.   aditi singh
    • [gmx-users] Simple way to get last structure from trajectory.   Sergio Perez
      • [gmx-users] Simple way to get last structure from trajectory.   Mark Abraham
      • [gmx-users] Simple way to get last structure from trajectory.   Sergio Perez
      • [gmx-users] Simple way to get last structure from trajectory.   Mark Abraham
• [gmx-users] continuing a pulling simulation - append misses the pull_pullx.xvg and pull_pullf.xvg   Alex
• [gmx-users] Generating parameters of Alpha-Ketoglutarate for AMBER FF   Pandya, Akash
  • [gmx-users] Generating parameters of Alpha-Ketoglutarate for AMBER FF   Quyen Vu
• [gmx-users] Hydrogen bond calculation   ISHRAT JAHAN
  • [gmx-users] Hydrogen bond calculation   Dallas Warren
• [gmx-users] Can I align individual domains (not the whole structure) in the RMSD?   ZHANG Cheng
  • [gmx-users] Can I align individual domains (not the whole structure) in the RMSD?   ZHANG Cheng
    • [gmx-users] Can I align individual domains (not the whole structure) in the RMSD?   Mark Abraham
• [gmx-users] how to increase GMX_OPENMP_MAX_THREADS   Lalehan Ozalp
• [gmx-users] how to increase GMX_OPENMP_MAX_THREADS   Lalehan Ozalp
  • [gmx-users] how to increase GMX_OPENMP_MAX_THREADS   Szilárd Páll
• [gmx-users] How to use reduced unit in gromacs?   이영규
  • [gmx-users] How to use reduced unit in gromacs?   Quyen Vu
• [gmx-users] avoid typing input   antonia vyrkou
  • [gmx-users] avoid typing input   Justin Lemkul
    • [gmx-users] avoid typing input   antonia vyrkou
  • [gmx-users] avoid typing input   Quyen Vu
    • [gmx-users] avoid typing input   antonia vyrkou
• [gmx-users] WG: Issue with CUDA and gromacs   Tafelmeier, Stefanie
• [gmx-users] how to increase GMX_OPENMP_MAX_THREADS   Lalehan Ozalp
  • [gmx-users] how to increase GMX_OPENMP_MAX_THREADS   Szilárd Páll
• [gmx-users] EuroVis MolVA 2019 Deadline Extension (March 8, 2019)   Björn Sommer
• [gmx-users] can dynamic selection be used with gmx rdf?   Cardenas, Alfredo E
  • [gmx-users] can dynamic selection be used with gmx rdf?   Mark Abraham
    • [gmx-users] can dynamic selection be used with gmx rdf?   Cardenas, Alfredo E
• [gmx-users] thread mpi   Vincenzo Carravetta
  • [gmx-users] thread mpi   Alexander Tzanov
  • [gmx-users] thread mpi   Alexander Tzanov
  • [gmx-users] thread mpi   Justin Lemkul
    • [gmx-users] thread mpi   Vincenzo Carravetta
• [gmx-users] Residue numbering in Gromacs and VMD   Pandya, Akash
  • [gmx-users] Residue numbering in Gromacs and VMD   Mark Abraham
• [gmx-users] Pulling ion across the bilayer-choosing pull_coord1_geometry   Javad Deylami

Last message date: Thu Feb 28 20:44:11 CET 2019
Archived on: Thu Feb 28 20:44:12 CET 2019

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