October 2017 Archives by thread

• Messages sorted by: [ subject ] [ author ] [ date ]
• More info on this list...

Starting: Sun Oct 1 17:38:18 CEST 2017
Ending: Tue Oct 31 20:57:00 CET 2017
Messages: 494

• [gmx-users] Request to post to gromacs forun   Snijesh VP
  • [gmx-users] Request to post to gromacs forun   David van der Spoel
• [gmx-users] peptide ligand-protein complex topology   ‪farial tavakoli‬ ‪
• [gmx-users] Question regarding nrexcl and gen-pairs for angle terms with incomplete bonds (ClayFF)   Thomas Underwood
  • [gmx-users] Question regarding nrexcl and gen-pairs for angle terms with incomplete bonds (ClayFF)   Thompson, Matthew White
    • [gmx-users] Question regarding nrexcl and gen-pairs for angle terms with incomplete bonds (ClayFF)   Thomas Underwood
• [gmx-users] RMSD value   Fitsiou, Eleni
• [gmx-users] C++ xtc interface   Adriaan Riet
  • [gmx-users] C++ xtc interface   David van der Spoel
• [gmx-users] lower-end GPUs   Alex
  • [gmx-users] lower-end GPUs   Szilárd Páll
    • [gmx-users] lower-end GPUs   Alex
• [gmx-users] grompp very slow generating .tpr when excluded bonded neighbours is large   Dallas Warren
  • [gmx-users] grompp very slow generating .tpr when excluded bonded neighbours is large   Justin Lemkul
    • [gmx-users] grompp very slow generating .tpr when excluded bonded neighbours is large   Mark Abraham
      • [gmx-users] grompp very slow generating .tpr when excluded bonded neighbours is large   Dallas Warren
• [gmx-users] lower-end GPUs   Nikhil Maroli
• [gmx-users] peptide ligand   ‪farial tavakoli‬ ‪
  • [gmx-users] peptide ligand   Justin Lemkul
• [gmx-users] peptide ligand   Justin Lemkul
  • [gmx-users] peptide ligand   farial tavakoli
    • [gmx-users] peptide ligand   Justin Lemkul
      • [gmx-users] peptide ligand   farial tavakoli
      • [gmx-users] peptide ligand   Justin Lemkul
      • [gmx-users] peptide ligand   farial tavakoli
      • [gmx-users] peptide ligand   Justin Lemkul
      • [gmx-users] peptide ligand   farial tavakoli
      • [gmx-users] peptide ligand   Justin Lemkul
      • [gmx-users] peptide ligand   ‪farial tavakoli‬ ‪
      • [gmx-users] peptide ligand   ‪farial tavakoli‬ ‪
      • [gmx-users] peptide ligand   Justin Lemkul
• [gmx-users] Charges and Antechamber   Sergio Manzetti
  • [gmx-users] Charges and Antechamber   João Henriques
    • [gmx-users] Charges and Antechamber   Sergio Manzetti
• [gmx-users] Charges and Antechamber   João Henriques
  • [gmx-users] Charges and Antechamber   Sergio Manzetti
• [gmx-users] Charges and Antechamber   João Henriques
• [gmx-users] Charges and Antechamber   ABEL Stephane
• [gmx-users] Charges and Antechamber   João Henriques
• [gmx-users] checking simulation progress   Bukunmi Akinwunmi
  • [gmx-users] checking simulation progress   Justin Lemkul
  • [gmx-users] checking simulation progress   Tasneem Kausar
• [gmx-users] gromacs.org_gmx-users Digest, Vol 162, Issue 7   zaved at tezu.ernet.in
• [gmx-users] Tutorial   Sergio Manzetti
• [gmx-users] gromacs.org_gmx-users Digest, Vol 162, Issue 9   ABEL Stephane
• [gmx-users] checking simulation time   Bukunmi Akinwunmi
  • [gmx-users] checking simulation time   Justin Lemkul
• [gmx-users] Topolgen and topolbuild   Sergio Manzetti
• [gmx-users] force field for acetylated protein pdb file   Raag Saluja
• [gmx-users] Topolgen and topolbuild   ABEL Stephane
  • [gmx-users] Topolgen and topolbuild   Sergio Manzetti
    • [gmx-users] Topolgen and topolbuild   Justin Lemkul
      • [gmx-users] Topolgen and topolbuild   Sergio Manzetti
      • [gmx-users] ERROR in cgenff_charmm2gmx.py   Sergio Manzetti
      • [gmx-users] ERROR in cgenff_charmm2gmx.py   Justin Lemkul
      • [gmx-users] ERROR in cgenff_charmm2gmx.py   Sergio Manzetti
  • [gmx-users] Topolgen and topolbuild   Sergio Manzetti
• [gmx-users] Generate GROMACS topology   Sergio Manzetti
• [gmx-users] continue simulation from intermediate frame instead of last frame   tarak karmakar
  • [gmx-users] continue simulation from intermediate frame instead of last frame   Justin Lemkul
    • [gmx-users] continue simulation from intermediate frame instead of last frame   tarak karmakar
      • [gmx-users] continue simulation from intermediate frame instead of last frame   Justin Lemkul
      • [gmx-users] continue simulation from intermediate frame instead of last frame   tarak karmakar
      • [gmx-users] continue simulation from intermediate frame instead of last frame   Myunggi Yi
      • [gmx-users] continue simulation from intermediate frame instead of last frame   Peter Kroon
      • [gmx-users] continue simulation from intermediate frame instead of last frame   Myunggi Yi
      • [gmx-users] continue simulation from intermediate frame instead of last frame   Myunggi Yi
      • [gmx-users] continue simulation from intermediate frame instead of last frame   Mark Abraham
• [gmx-users] Topolgen and topolbuild   ABEL Stephane
• [gmx-users] CR atom name CHARMM27 ff   Sergio Manzetti
  • [gmx-users] CR atom name CHARMM27 ff   Justin Lemkul
• [gmx-users] CHARMM2GMX   Sergio Manzetti
  • [gmx-users] CHARMM2GMX   Justin Lemkul
• [gmx-users] gmx gpu error gmx: error libnvidia-ml.so.1   Syed Azeem
• [gmx-users] Constant Pressure just in z axis   Iman Ahmadabadi
  • [gmx-users] Constant Pressure just in z axis   Christopher Neale
  • [gmx-users] Constant Pressure just in z axis   Iman Ahmadabadi
    • [gmx-users] Constant Pressure just in z axis   Christopher Neale
• [gmx-users] WG: Adding TPO and SEP to amber99sb-ildn.ff - question to aminoacids.hdb entry and "[impropers]" entry in aminoacids.rtp   Robert König
• [gmx-users] Adding TPO and SEP to amber99sb-ildn.ff - question to aminoacids.hdb entry and "[impropers]" entry in aminoacids.rtp   Robert König
  • [gmx-users] Adding TPO and SEP to amber99sb-ildn.ff - question to aminoacids.hdb entry and "[impropers]" entry in aminoacids.rtp   Justin Lemkul
    • [gmx-users] Adding TPO and SEP to amber99sb-ildn.ff - question to aminoacids.hdb entry and "[impropers]" entry in aminoacids.rtp   Robert König
• [gmx-users] problem of GB simulation   Albert
  • [gmx-users] problem of GB simulation   Vytautas Rakeviius
• [gmx-users] Regarding wired RDF of TMAO and Aminoacid   Dilip H N
  • [gmx-users] Regarding wired RDF of TMAO and Aminoacid   Christopher Neale
    • [gmx-users] Regarding wired RDF of TMAO and Aminoacid   Dilip H N
      • [gmx-users] Regarding wired RDF of TMAO and Aminoacid   Christopher Neale
      • [gmx-users] Regarding wired RDF of TMAO and Aminoacid   Dilip H N
      • [gmx-users] Regarding wired RDF of TMAO and Aminoacid   Christopher Neale
      • [gmx-users] Regarding wired RDF of TMAO and Aminoacid   Dilip H N
• [gmx-users] How to recover a corrupted .edr file   Christopher Neale
  • [gmx-users] How to recover a corrupted .edr file   Peter Kroon
    • [gmx-users] How to recover a corrupted .edr file   Christopher Neale
  • [gmx-users] How to recover a corrupted .edr file   Mark Abraham
• [gmx-users] Invallid order of atomtypes   Sergio Manzetti
  • [gmx-users] Invallid order of atomtypes   Mark Abraham
• [gmx-users] Walls and PME   Wheeler S.R.
• [gmx-users] Tabulated electrostatics not giving expected interactions   Kimberly Bowal
• [gmx-users] legend in the pulling file (gmx 5.1.4)   ABEL Stephane
• [gmx-users] MD simulation error : rRNA simulaion   Hemant Arya
  • [gmx-users] MD simulation error : rRNA simulaion   Tasneem Kausar
    • [gmx-users] MD simulation error : rRNA simulaion   Tasneem Kausar
• [gmx-users] Simulation in NPgT ensemble   Own 12121325
• [gmx-users] Fwd: Related to PCA   ISHRAT JAHAN
• [gmx-users] CLASS II force fields   dimitris.g.mintis
  • [gmx-users] CLASS II force fields   Smith, Micholas D.
• [gmx-users] protein ligand faraway from one another   Fakhar Alam
  • [gmx-users] protein ligand faraway from one another   Justin Lemkul
    • [gmx-users] protein ligand faraway from one another   Fakhar Alam
      • [gmx-users] protein ligand faraway from one another   Justin Lemkul
• [gmx-users] Fwd: Related to PCA   Nikhil Maroli
  • [gmx-users] Fwd: Related to PCA   João Henriques
• [gmx-users] No performance increase with single vs multiple nodes   Matthew W Hanley
  • [gmx-users] No performance increase with single vs multiple nodes   Mark Abraham
    • [gmx-users] No performance increase with single vs multiple nodes   Matthew W Hanley
      • [gmx-users] No performance increase with single vs multiple nodes   Mark Abraham
• [gmx-users] Switching off electorstaic   atanu das
  • [gmx-users] Switching off electorstaic   David van der Spoel
    • [gmx-users] Switching off electorstaic   atanu das
• [gmx-users] Equilibration using position restraints in NPT   Neha Gandhi
  • [gmx-users] Equilibration using position restraints in NPT   Mark Abraham
• [gmx-users] Regarding charges for atoms in a molecule   Dilip H N
  • [gmx-users] Regarding charges for atoms in a molecule   Justin Lemkul
• [gmx-users] Equilibration using position restraints in NPT   Neha Gandhi
  • [gmx-users] Equilibration using position restraints in NPT   Alex
    • [gmx-users] Equilibration using position restraints in NPT   Alex
  • [gmx-users] Equilibration using position restraints in NPT   Mark Abraham
• [gmx-users] How to perform simulation of carbon nanotube in GROMACS in NPT ensemble?   Ming Tang
  • [gmx-users] How to perform simulation of carbon nanotube in GROMACS in NPT ensemble?   Alex
• [gmx-users] problems with difference in the COM distances in US sampling   ABEL Stephane
• [gmx-users] not specific molecule or atom   Faezeh Pousaneh
• [gmx-users] shift the LJ potential   Faezeh Pousaneh
  • [gmx-users] shift the LJ potential   Mark Abraham
    • [gmx-users] shift the LJ potential   Faezeh Pousaneh
      • [gmx-users] Fwd: shift the LJ potential   Faezeh Pousaneh
      • [gmx-users] Fwd: shift the LJ potential   Wes Barnett
      • [gmx-users] Fwd: shift the LJ potential   Faezeh Pousaneh
      • [gmx-users] Fwd: shift the LJ potential   Wes Barnett
      • [gmx-users] Fwd: shift the LJ potential   Faezeh Pousaneh
      • [gmx-users] Fwd: shift the LJ potential   Mark Abraham
      • [gmx-users] Fwd: shift the LJ potential   Faezeh Pousaneh
      • [gmx-users] shift the LJ potential   Mark Abraham
• [gmx-users] Aggregation or phase separation   gozde ergin
  • [gmx-users] Aggregation or phase separation   Dallas Warren
    • [gmx-users] Aggregation or phase separation   gozde ergin
      • [gmx-users] Aggregation or phase separation   Dallas Warren
• [gmx-users] Local Coordinates with DomDec   Bradley Treece
  • [gmx-users] Local Coordinates with DomDec   Justin Lemkul
• [gmx-users] Minimization Problem   Ednilsom Orestes
  • [gmx-users] Minimization Problem   Dallas Warren
• [gmx-users] Adding a Mg2+ Dummy model to GROMACS AMBERff03   Robert König
  • [gmx-users] WG: Adding a Mg2+ Dummy model to GROMACS AMBERff03   Robert König
• [gmx-users] gmx hbond- log file   Shadfar, Shamim
• [gmx-users] Regarding density calculation   Dilip H N
  • [gmx-users] Regarding density calculation   Mark Abraham
    • [gmx-users] Regarding density calculation   Dallas Warren
• [gmx-users] problem about installing the latest version of MOPAC   minky son
• [gmx-users] problem about installing the latest version of MOPAC   minky son
• [gmx-users] editing topology to have extra lennard-jones interactions   Amanda Parker
• [gmx-users] problem about installing the latest version of, MOPAC   Timofey Tyugashev
• [gmx-users] dihedral angle barrier height   atanu das
• [gmx-users] Topology file (type A type B format) for free energy calculation of bond breaking   deepak bapat
• [gmx-users] Potassium channel EM Segmentation fault   Du, Yu
  • [gmx-users] Potassium channel EM Segmentation fault   Vytautas Rakeviius
• [gmx-users] Fw: Potassium channel EM Segmentation fault   Du, Yu
  • [gmx-users] Fw: Potassium channel EM Segmentation fault   Mark Abraham
    • [gmx-users] Fw: Potassium channel EM Segmentation fault   Du, Yu
• [gmx-users] dssp plot   marzieh dehghan
• [gmx-users] problem about installing the latest version of MOPAC   minky son
• [gmx-users] Generating a Log file from gmx hbond (5.1.4)   Ali A Razzak
• [gmx-users] Duplicate lipid bilayer, simulate protein and remove extra lipid bilayer   Du, Yu
  • [gmx-users] Duplicate lipid bilayer, simulate protein and remove extra lipid bilayer   Mark Abraham
• [gmx-users] Regarding beta-alanine amino acid molecule in charmm 36 FF   Dilip H N
  • [gmx-users] Regarding beta-alanine amino acid molecule in charmm 36 FF   Justin Lemkul
    • [gmx-users] Regarding beta-alanine amino acid molecule in charmm 36 FF   R C Dash
• [gmx-users] problem about installing the latest version of MOPAC (minky son)   Groenhof, Gerrit
• [gmx-users] Using umbrella sampling for more than one molecule in the Bilayer   atb files
• [gmx-users] gmx trjconv to produce tng produces segfault   Peter Kroon
  • [gmx-users] gmx trjconv to produce tng produces segfault   Mark Abraham
    • [gmx-users] gmx trjconv to produce tng produces segfault   Peter Kroon
• [gmx-users] Fwd: Simulation of surfactant and water composition   Amali Guruge
  • [gmx-users] Fwd: Simulation of surfactant and water composition   R C Dash
• [gmx-users] On the choosing of tau_t for SD integrator   Own 12121325
• [gmx-users] How to extend the protein simulation in Gromacs from 1 ns to 150 ns?   Rahma Dahmani
  • [gmx-users] How to extend the protein simulation in Gromacs from 1 ns to 150 ns?   R C Dash
• [gmx-users] positive or negative E-z?   Albert
• [gmx-users] Bug?! Lost particles while sorting   Mark Abraham
  • [gmx-users] Bug?! Lost particles while sorting   Mohsen Ramezanpour
    • [gmx-users] Bug?! Lost particles while sorting   Mark Abraham
• [gmx-users] Walls and center of mass motion   Anders Støttrup Larsen
  • [gmx-users] Walls and center of mass motion   Anders Støttrup Larsen
• [gmx-users] How to turn of setting of OpenMP threads in Gromacs 5.0.7   Hoa Trinh
  • [gmx-users] How to turn of setting of OpenMP threads in Gromacs 5.0.7   Mark Abraham
• [gmx-users] Constraint the COM distance during Umbrella Sampling   Giuseppe Léonardo Licari
• [gmx-users] How to turn of setting of OpenMP threads in Gromacs 5.0.7   Quyen V. Vu
  • [gmx-users] How to turn of setting of OpenMP threads in Gromacs 5.0.7   Hoa Trinh
• [gmx-users] Slow gmx tools   Morten
  • [gmx-users] Slow gmx tools   Mark Abraham
• [gmx-users] A debugger to detect the reason of segmentation fault of Gromacs   Hoa Trinh
  • [gmx-users] A debugger to detect the reason of segmentation fault of Gromacs   Mark Abraham
    • [gmx-users] A debugger to detect the reason of segmentation fault of Gromacs   Hoa Trinh
• [gmx-users] Regarding Residue in chain has different type (Other) from starting residue   Dilip H N
  • [gmx-users] Regarding Residue in chain has different type (Other) from starting residue   Justin Lemkul
    • [gmx-users] Regarding Residue in chain has different type (Other) from starting residue   Dilip H N
      • [gmx-users] Regarding Residue in chain has different type (Other) from starting residue   Justin Lemkul
• [gmx-users] Two questions about PME-User in coulombtype   Du, Yu
• [gmx-users] Running no periodic boundary condition simulation in GROMACS   sanjeet kumar singh ch16d012
  • [gmx-users] Running no periodic boundary condition simulation in GROMACS   Mark Abraham
• [gmx-users] grompp error   Amali Guruge
  • [gmx-users] grompp error   Dallas Warren
• [gmx-users] Energy minimization issue   Khadija Amine
  • [gmx-users] Energy minimization issue   Justin Lemkul
• [gmx-users] new i9 processor   Harry Mark Greenblatt
  • [gmx-users] new i9 processor   Mark Abraham
  • [gmx-users] new i9 processor   Bernhard Reuter
    • [gmx-users] new i9 processor   Harry Mark Greenblatt
      • [gmx-users] new i9 processor   Bernhard Reuter
      • [gmx-users] new i9 processor   Szilárd Páll
      • [gmx-users] new i9 processor   Harry Mark Greenblatt
      • [gmx-users] new i9 processor   Bernhard Reuter
      • [gmx-users] new i9 processor   Harry Mark Greenblatt
      • [gmx-users] new i9 processor   Szilárd Páll
  • [gmx-users] new i9 processor   Bernhard Reuter
• [gmx-users] Water tracking along simulation   Yasser Almeida Hernández
  • [gmx-users] Water tracking along simulation   Justin Lemkul
• [gmx-users] Fw: Two questions about PME-User in coulombtype   Du, Yu
• [gmx-users] possible bug in convert-tpr   Albert Solernou
• [gmx-users] Question about "gmx traj" command   Chang Woon Jang
  • [gmx-users] Question about "gmx traj" command   Justin Lemkul
    • [gmx-users] Question about "gmx traj" command   Chang Woon Jang
      • [gmx-users] Question about "gmx traj" command   Mark Abraham
• [gmx-users] gromacs error   Rahma Dahmani
  • [gmx-users] gromacs error   Justin Lemkul
• [gmx-users] how to do dPCA?   Seera Suryanarayana
• [gmx-users] Running MD simulations at a particular temperature   Pandya, Akash
  • [gmx-users] Running MD simulations at a particular temperature   Mark Abraham
    • [gmx-users] Running MD simulations at a particular temperature   Pandya, Akash
      • [gmx-users] Running MD simulations at a particular temperature   Justin Lemkul
      • [gmx-users] Running MD simulations at a particular temperature   Dilip H N
      • [gmx-users] Running MD simulations at a particular temperature   Justin Lemkul
      • [gmx-users] Running MD simulations at a particular temperature   Dilip H N
      • [gmx-users] Running MD simulations at a particular temperature   Justin Lemkul
• [gmx-users] Gromacs 5.1.4   Chetan Puri
  • [gmx-users] Gromacs 5.1.4   Mark Abraham
    • [gmx-users] Gromacs 5.1.4   Chetan Puri
• [gmx-users] (no subject)   Kingsley Theras Primus Dass .
  • [gmx-users] (no subject)   Dallas Warren
    • [gmx-users] (no subject)   Kingsley Theras Primus Dass .
• [gmx-users] Umbrella sampling: issue with COM distance far from initial value   Giuseppe Léonardo Licari
  • [gmx-users] Umbrella sampling: issue with COM distance far from initial value   Wes Barnett
• [gmx-users] Creating cyclic peptides   Easton J.W.
  • [gmx-users] Creating cyclic peptides   Justin Lemkul
    • [gmx-users] Creating cyclic peptides   Easton J.W.
      • [gmx-users] Creating cyclic peptides   Maud Jusot
      • [gmx-users] Creating cyclic peptides   Easton J.W.
      • [gmx-users] Creating cyclic peptides   Alan
• [gmx-users] Errant hydrogen bonds in the Lysozyme tutorial -- Please advise   Deron Johnson
  • [gmx-users] Errant hydrogen bonds in the Lysozyme tutorial -- Please advise   Wes Barnett
• [gmx-users] Regarding ATB/PRODRG server for charmm 36 FF   Dilip H N
  • [gmx-users] Regarding ATB/PRODRG server for charmm 36 FF   Justin Lemkul
• [gmx-users] Regarding usage of version of CGenFF   Dilip H N
  • [gmx-users] Regarding usage of version of CGenFF   Justin Lemkul
• [gmx-users] Regarding non zwitterionic structure to zwitterionic structure while using gmxpdb2gmx   Dilip H N
  • [gmx-users] Regarding non zwitterionic structure to zwitterionic structure while using gmxpdb2gmx   Mark Abraham
  • [gmx-users] Regarding non zwitterionic structure to zwitterionic structure while using gmxpdb2gmx   Justin Lemkul
• [gmx-users] Does GROMACS supports ab initio molecular dynamics simulations?   lxj2586
  • [gmx-users] Does GROMACS supports ab initio molecular dynamics simulations?   Justin Lemkul
• [gmx-users] [gmx-developers] Fw: Fw: Two questions about PME-User in coulombtype   Du, Yu
• [gmx-users] .XYZ file format to .gro format   Nagasree Garapati
  • [gmx-users] .XYZ file format to .gro format   Justin Lemkul
    • [gmx-users] .XYZ file format to .gro format   Dr. K N Naresh, Post-Doctoral Fellow, Biosciences, SSSIHL
• [gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids?   rose rahmani
  • [gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids?   Alex
    • [gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids?   rose rahmani
      • [gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids?   rose rahmani
      • [gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids?   Alex
      • [gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids?   Rose
      • [gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids?   Justin Lemkul
      • [gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids?   Alex
      • [gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids?   Roja
      • [gmx-users] is there any special tutorial for the interaction of nanosheet and amino acids?   Rose
• [gmx-users] .XYZ file format to .gro format   Dr. K N Naresh, Post-Doctoral Fellow, Biosciences, SSSIHL
• [gmx-users] elevation the temperature   marzieh dehghan
  • [gmx-users] elevation the temperature   Mark Abraham
• [gmx-users] LINCS WARNING during EPM2 CO2 Simulation   Pimo Oni
  • [gmx-users] LINCS WARNING during EPM2 CO2 Simulation   Mark Abraham
• [gmx-users] Fwd: LINCS WARNING during EPM2 CO2 Energy Min   Pimo Oni
• [gmx-users] Order Parameter for HII phase   Mohsen Ramezanpour
  • [gmx-users] Order Parameter for HII phase   Mohsen Ramezanpour
• [gmx-users] Finding out the RDF between the COM of all the residues present in Group 1 with the COM of all the residues present in Group 2   sanjeet kumar singh ch16d012
• [gmx-users] (no subject)   Robert Nairn
  • [gmx-users] (no subject)   Justin Lemkul
    • [gmx-users] (no subject)   Robert Nairn
      • [gmx-users] (no subject)   Justin Lemkul
• [gmx-users] no default bond for the defined 'SPECBOND'   Li, Tong
  • [gmx-users] no default bond for the defined 'SPECBOND'   Justin Lemkul
• [gmx-users] CHARMM ff cutoffs   João Henriques
  • [gmx-users] CHARMM ff cutoffs   Smith, Micholas D.
    • [gmx-users] CHARMM ff cutoffs   João Henriques
      • [gmx-users] CHARMM ff cutoffs   Justin Lemkul
      • [gmx-users] CHARMM ff cutoffs   Smith, Micholas D.
      • [gmx-users] CHARMM ff cutoffs   João Henriques
• [gmx-users] Performance difference when using Gromacs 5.0 with different vector instructions   MING HA
  • [gmx-users] Performance difference when using Gromacs 5.0 with different vector instructions   Mark Abraham
    • [gmx-users] Performance difference when using Gromacs 5.0 with different vector instructions   MING HA
      • [gmx-users] Performance difference when using Gromacs 5.0 with different vector instructions   Mark Abraham
• [gmx-users] Meaning of GMX?   Hoa Trinh
  • [gmx-users] Meaning of GMX?   Justin Lemkul
• [gmx-users] External pressure   Mostafa Fakhraee
• [gmx-users] What is the meaning of max(|Fn|) in the Energy Minimization?   Yanke Peng
  • [gmx-users] Fwd: What is the meaning of max(|Fn|) in the Energy Minimization?   Yanke Peng
    • [gmx-users] Fwd: What is the meaning of max(|Fn|) in the Energy Minimization?   Mark Abraham
• [gmx-users] Energy Minimization Error   Amali Guruge
  • [gmx-users] Energy Minimization Error   Justin Lemkul
    • [gmx-users] Energy Minimization Error   Amali Guruge
      • [gmx-users] Energy Minimization Error   Justin Lemkul
      • [gmx-users] Energy Minimization Error   Amali Guruge
• [gmx-users] Errant hydrogen bonds in the Lysozyme tutorial -- Please advise   Deron Johnson
  • [gmx-users] Errant hydrogen bonds in the Lysozyme tutorial -- Please advise   Mark Abraham
• [gmx-users] non-zero total charge   Faezeh Pousaneh
• [gmx-users] Conversion Amber to Gromacs   Elisa Pieri
  • [gmx-users] Conversion Amber to Gromacs   p.kartheek
    • [gmx-users] Conversion Amber to Gromacs   p.kartheek
      • [gmx-users] Conversion Amber to Gromacs   Elisa Pieri
      • [gmx-users] Conversion Amber to Gromacs   Thomas Piggot
      • [gmx-users] Conversion Amber to Gromacs   Mark Abraham
      • [gmx-users] Conversion Amber to Gromacs   Elisa Pieri
• [gmx-users] Atom definition in atomname2type.n2t file   Adnan Shahriar
  • [gmx-users] Atom definition in atomname2type.n2t file   Dallas Warren
    • [gmx-users] Atom definition in atomname2type.n2t file   Adnan Shahriar
• [gmx-users] Regarding box size and the rlist values   Dilip H N
  • [gmx-users] Regarding box size and the rlist values   Thompson, Matthew White
    • [gmx-users] Regarding box size and the rlist values   Mark Abraham
• [gmx-users] DPD in Groamcs   praveen kumar
  • [gmx-users] DPD in Groamcs   Dallas Warren
    • [gmx-users] DPD in Groamcs   Goga, N.
• [gmx-users] simulation of long hydrocarbons   Saeed Nasiri
  • [gmx-users] simulation of long hydrocarbons   Dallas Warren
• [gmx-users] Water molecule can not be settled   Amali Guruge
  • [gmx-users] Water molecule can not be settled   Mark Abraham
• [gmx-users] PCA and Clustering   RAHUL SURESH
• [gmx-users] Dynamic simulation   RAHUL SURESH
  • [gmx-users] Dynamic simulation   Mark Abraham
• [gmx-users] RMSD in Angstrom   Roshan Shrestha
  • [gmx-users] RMSD in Angstrom   Mark Abraham
  • [gmx-users] RMSD in Angstrom   João Henriques
• [gmx-users] Trjconv   farial tavakoli
• [gmx-users] Drude polarizable simulations   limingru
  • [gmx-users] Drude polarizable simulations   Justin Lemkul
• [gmx-users] Doubt about thermostat in MD   Varvdekar Bhagyesh Rajendra
• [gmx-users] Problems running on multiple nodes   Thanh Le
  • [gmx-users] Problems running on multiple nodes   Mark Abraham
• [gmx-users] Drude polarizable simulations   limingru
  • [gmx-users] Drude polarizable simulations   Justin Lemkul
• [gmx-users] tc-groups in mdp file   Amali Guruge
• [gmx-users] Contact map   spss4 at iacs.res.in
  • [gmx-users] Contact map   Justin Lemkul
• [gmx-users] DPD in Groamcs   Raman Preet Singh
  • [gmx-users] DPD in Groamcs   Goga, N.
• [gmx-users] DPD in Groamcs   Raman Preet Singh
• [gmx-users] (no subject)   limingru
• [gmx-users] Drude polarizable simulation   limingru
• [gmx-users] User-specified potential functions   Faezeh Pousaneh
  • [gmx-users] User-specified potential functions   Faezeh Pousaneh
• [gmx-users] Regarding topology generation by using topologen_1.1.pl script   Dilip H N
  • [gmx-users] Regarding topology generation by using topologen_1.1.pl script   Justin Lemkul
• [gmx-users] Conversion Amber to Gromacs   ABEL Stephane
  • [gmx-users] Conversion Amber to Gromacs   Alan
• [gmx-users] GROMACS on a cluster   Ali Ahmed
  • [gmx-users] GROMACS on a cluster   Mark Abraham
• [gmx-users] DPD in Groamcs   praveen kumar
• [gmx-users] CHARMM36 older version (GROMACS)   Simon Kit Sang Chu
  • [gmx-users] CHARMM36 older version (GROMACS)   João Henriques
    • [gmx-users] CHARMM36 older version (GROMACS)   Justin Lemkul
• [gmx-users] No default Proper Dih. types when using neutral terminal   Simon Kit Sang Chu
• [gmx-users] Calculated bonded interactions - number of bonds- bondfree.c   Hoa Trinh
  • [gmx-users] Calculated bonded interactions - number of bonds- bondfree.c   Mark Abraham
  • [gmx-users] Calculated bonded interactions - number of bonds- bondfree.c   Justin Lemkul
    • [gmx-users] Calculated bonded interactions - number of bonds- bondfree.c   Hoa Trinh
      • [gmx-users] Calculated bonded interactions - number of bonds- bondfree.c   Justin Lemkul
• [gmx-users] Running MD simulation with Multiple ligands   Chamikara Herath
  • [gmx-users] Running MD simulation with Multiple ligands   Justin Lemkul
• [gmx-users] Drude format file   limingru
  • [gmx-users] Drude format file   Justin Lemkul
• [gmx-users] Yet another "Fatal error: Unknown bond_atomtype" topic   Elisa Pieri
  • [gmx-users] Yet another "Fatal error: Unknown bond_atomtype" topic   Mark Abraham
  • [gmx-users] Yet another "Fatal error: Unknown bond_atomtype" topic   Piggot T.
    • [gmx-users] Yet another "Fatal error: Unknown bond_atomtype" topic   Elisa Pieri
      • [gmx-users] Yet another "Fatal error: Unknown bond_atomtype" topic   Justin Lemkul
      • [gmx-users] Yet another "Fatal error: Unknown bond_atomtype" topic   Elisa Pieri
• [gmx-users] orientation of a cubic system   GIANMARCO BARTALINI
• [gmx-users] Gromacs 2016.4 - the Intel compiler and 'make check'   Mark Dixon
  • [gmx-users] Gromacs 2016.4 - the Intel compiler and 'make check'   Mark Abraham
    • [gmx-users] Gromacs 2016.4 - the Intel compiler and 'make check'   Mark Dixon
      • [gmx-users] Gromacs 2016.4 - the Intel compiler and 'make check'   Mark Abraham
      • [gmx-users] Gromacs 2016.4 - the Intel compiler and 'make check'   Mark Dixon
• [gmx-users] Restraining one water molecule - settles vs constraints   Hermann, Johannes
  • [gmx-users] Restraining one water molecule - settles vs constraints   Justin Lemkul
    • [gmx-users] Restraining one water molecule - settles vs constraints   Hermann, Johannes
      • [gmx-users] Restraining one water molecule - settles vs constraints   Justin Lemkul
      • [gmx-users] Restraining one water molecule - settles vs constraints   Hermann, Johannes
      • [gmx-users] Restraining one water molecule - settles vs constraints   Justin Lemkul
• [gmx-users] No default Proper Dih. types when using neutral terminal   Simon Kit Sang Chu
  • [gmx-users] No default Proper Dih. types when using neutral terminal   Mark Abraham
  • [gmx-users] No default Proper Dih. types when using neutral terminal   Justin Lemkul
• [gmx-users] Doubt about density of states from md trajectory   Varvdekar Bhagyesh Rajendra
• [gmx-users] viscosity from periodic perturbation method   Faezeh Pousaneh
• [gmx-users] Drug membrane simulation   Chetan Puri
  • [gmx-users] Drug membrane simulation   Justin Lemkul
• [gmx-users] polarizable simulation   limingru
  • [gmx-users] polarizable simulation   Justin Lemkul
• [gmx-users] Clustering based on other parameters than RMSD   soumadwip ghosh
• [gmx-users] Clustering based on other parameters than RMSD   soumadwip ghosh
• [gmx-users] In the chosen force field there is no residue type for 'THR' as a standalone (starting & ending) residu   rose rahmani
• [gmx-users] In the chosen force field there is no residue type for 'THR' as a standalone (starting & ending) residue   rose rahmani
  • [gmx-users] In the chosen force field there is no residue type for 'THR' as a standalone (starting & ending) residue   Justin Lemkul
• [gmx-users] plot force vs time   abhisek Mondal
  • [gmx-users] plot force vs time   Justin Lemkul
    • [gmx-users] plot force vs time   abhisek Mondal
      • [gmx-users] plot force vs time   Justin Lemkul
• [gmx-users] (no subject)   saranya
  • [gmx-users] (no subject)   R C Dash
  • [gmx-users] (no subject)   Justin Lemkul
• [gmx-users] polarizable simulation parameters   limingru
• [gmx-users] Restart MD with overwritten CPT using TRR file in gromacs/2016.3   Abramyan, Tigran
  • [gmx-users] Restart MD with overwritten CPT using TRR file in gromacs/2016.3   Mark Abraham
  • [gmx-users] Restart MD with overwritten CPT using TRR file in gromacs/2016.3   Abramyan, Tigran
    • [gmx-users] Restart MD with overwritten CPT using TRR file in gromacs/2016.3   Mark Abraham
• [gmx-users] SPC water model for CHARMM27FF   Archana Sonawani-Jagtap
  • [gmx-users] SPC water model for CHARMM27FF   Justin Lemkul
    • [gmx-users] SPC water model for CHARMM27FF   Archana Sonawani-Jagtap
• [gmx-users] where can i find .itp file for amino acids?   rose rahmani
  • [gmx-users] where can i find .itp file for amino acids?   Vytautas Rakeviius
• [gmx-users] Where can i find .itp file for aminoacid for amber03   Rose
  • [gmx-users] Where can i find .itp file for aminoacid for amber03   Justin Lemkul
• [gmx-users] fixing molar concentrations in gromacs   Vidya R
  • [gmx-users] fixing molar concentrations in gromacs   Justin Lemkul
• [gmx-users] Gromacs error   Kunal Dutta
  • [gmx-users] Gromacs error   Vytautas Rakeviius
• [gmx-users] How Gromacs differentiate same atom pairs and bond length having different charges from info in Pdb files? For example   묵타친모이바삭
  • [gmx-users] How Gromacs differentiate same atom pairs and bond length having different charges from info in Pdb files? For example   Justin Lemkul
• [gmx-users] Position Dependent Electric Filed   Iman Ahmadabadi
• [gmx-users] Number of coordinates in .gro file does not match topology   Aishwarya Smriti
  • [gmx-users] Number of coordinates in .gro file does not match topology   Vytautas Rakeviius
  • [gmx-users] Number of coordinates in .gro file does not match topology   Mark Abraham
    • [gmx-users] Number of coordinates in .gro file does not match topology   smritiaishwarya85 at gmail.com
      • [gmx-users] Number of coordinates in .gro file does not match topology   Mark Abraham
      • [gmx-users] Number of coordinates in .gro file does not match topology   Ali Ahmed
• [gmx-users] itp file for aminoacids   rose rahmani
  • [gmx-users] itp file for aminoacids   Tasneem Kausar
    • [gmx-users] itp file for aminoacids   R C Dash
      • [gmx-users] itp file for aminoacids   rose rahmani
      • [gmx-users] itp file for aminoacids   R C Dash
      • [gmx-users] itp file for aminoacids   rose rahmani
      • [gmx-users] itp file for aminoacids   Mark Abraham
      • [gmx-users] itp file for aminoacids   rose rahmani
      • [gmx-users] itp file for aminoacids   Mark Abraham
  • [gmx-users] itp file for aminoacids   Vytautas Rakeviius
• [gmx-users] force field / parameters for NADH, FMN   Hermann, Johannes
  • [gmx-users] force field / parameters for NADH, FMN   Justin Lemkul
• [gmx-users] How good to use triclinic box for gormacs simulations?   vijayakumar gosu
  • [gmx-users] How good to use triclinic box for gormacs simulations?   Kunal Dutta
    • [gmx-users] How good to use triclinic box for gormacs simulations?   João Henriques
• [gmx-users] Regarding water orientation profile   Dilip H N
  • [gmx-users] Regarding water orientation profile   João Henriques
• [gmx-users] zero value for non-Protein components in energygrps   Mohammad Hassan Khatami
  • [gmx-users] zero value for non-Protein components in energygrps   Justin Lemkul
    • [gmx-users] zero value for non-Protein components in energygrps   Mohammad Hassan Khatami
      • [gmx-users] zero value for non-Protein components in energygrps   Mark Abraham
• [gmx-users] Problem in calculating static dielectric constant of Lysozymes   Suman Das

Last message date: Tue Oct 31 20:57:00 CET 2017
Archived on: Tue Oct 31 20:57:01 CET 2017

• Messages sorted by: [ subject ] [ author ] [ date ]
• More info on this list...