February 2018 Archives by thread

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Starting: Thu Feb 1 06:12:29 CET 2018
Ending: Wed Feb 28 22:30:02 CET 2018
Messages: 565

[gmx-users] paralllelized gromacs run creating same file in many times -reg venkat
- [gmx-users] paralllelized gromacs run creating same file in many times -reg Peter Kroon
  - [gmx-users] paralllelized gromacs run creating same file in many times -reg Mark Abraham
    - [gmx-users] paralllelized gromacs run creating same file in many times -reg Peter Kroon
    - [gmx-users] paralllelized gromacs run creating same file in many times -reg Mark Abraham
[gmx-users] unable to understand dPCA Seera Suryanarayana
[gmx-users] Rupture force definition Rakesh Mishra
- [gmx-users] Rupture force definition Justin Lemkul
  - [gmx-users] Rupture force definition Rakesh Mishra
    - [gmx-users] Rupture force definition Rakesh Mishra
    - [gmx-users] Rupture force definition Justin Lemkul
    - [gmx-users] Rupture force definition Rakesh Mishra
    - [gmx-users] Rupture force definition Justin Lemkul
[gmx-users] simulation of water Negar Parvizi
- [gmx-users] simulation of water Justin Lemkul
[gmx-users] Running long MD simulation Ahmed Mashaly
- [gmx-users] Running long MD simulation Justin Lemkul
  - [gmx-users] Running long MD simulation Ahmed Mashaly
    - [gmx-users] Running long MD simulation Justin Lemkul
    - [gmx-users] Running long MD simulation Ahmed Mashaly
    - [gmx-users] Running long MD simulation Justin Lemkul
    - [gmx-users] Running long MD simulation Ahmed Mashaly
    - [gmx-users] Running long MD simulation Ahmed Mashaly
[gmx-users] Can I put b-factor into xtc file? ZHANG Cheng
- [gmx-users] Can I put b-factor into xtc file? Mark Abraham
- [gmx-users] Can I put b-factor into xtc file? ZHANG Cheng
  - [gmx-users] Can I put b-factor into xtc file? Mark Abraham
[gmx-users] Pull group at constant speed Lei
[gmx-users] KALP15 in DPPC negar habibzadeh
- [gmx-users] KALP15 in DPPC Justin Lemkul
[gmx-users] constant surface tension in gormacs Ali Shomali
- [gmx-users] constant surface tension in gormacs Justin Lemkul
[gmx-users] how to do dPCA Seera Suryanarayana
[gmx-users] Heat capacity of the system Malvika K
- [gmx-users] Heat capacity of the system Justin Lemkul
  - [gmx-users] Heat capacity of the system Malvika K
    - [gmx-users] Heat capacity of the system David van der Spoel
    - [gmx-users] Heat capacity of the system Malvika K
[gmx-users] How to use "gmx editconf -bf" to assign b-factor values to a PDB containing multiple frames? ZHANG Cheng
- [gmx-users] How to use "gmx editconf -bf" to assign b-factor values to a PDB containing multiple frames? Justin Lemkul
- [gmx-users] How to use "gmx editconf -bf" to assign b-factor values to a PDB containing multiple frames? Mark Abraham
[gmx-users] umbrella sampling rose rahmani
- [gmx-users] umbrella sampling Justin Lemkul
  - [gmx-users] umbrella sampling Rose
    - [gmx-users] umbrella sampling Nick Johans
    - [gmx-users] umbrella sampling Justin Lemkul
    - [gmx-users] umbrella sampling Rose
    - [gmx-users] umbrella sampling Justin Lemkul
    - [gmx-users] umbrella sampling Rose
    - [gmx-users] umbrella sampling Justin Lemkul
    - [gmx-users] umbrella sampling Nick Johans
    - [gmx-users] umbrella sampling Justin Lemkul
    - [gmx-users] umbrella sampling Rose
    - [gmx-users] umbrella sampling Rose
    - [gmx-users] umbrella sampling Justin Lemkul
[gmx-users] gmx mdrun, VERSION 5.0.2 K. Subashini
- [gmx-users] gmx mdrun, VERSION 5.0.2 Justin Lemkul
- [gmx-users] gmx mdrun, VERSION 5.0.2 Mark Abraham
[gmx-users] pdb2gmx "dangling bond" error when trying to make periodically connected DNA Viveca Lindahl
- [gmx-users] pdb2gmx "dangling bond" error when trying to make periodically connected DNA Viveca Lindahl
[gmx-users] cannot successfully finished the dPCA Seera Suryanarayana
- [gmx-users] cannot successfully finished the dPCA Justin Lemkul
[gmx-users] Does GROMACS write charges? dgfd dgdfg
- [gmx-users] Does GROMACS write charges? Justin Lemkul
  - [gmx-users] Does GROMACS write charges? dgfd dgdfg
    - [gmx-users] Does GROMACS write charges? Justin Lemkul
  - [gmx-users] topology for excited electronic state dgfd dgdfg
[gmx-users] restart nvt run farial tavakoli
- [gmx-users] restart nvt run Justin Lemkul
[gmx-users] restart nvt run Justin Lemkul
- [gmx-users] restart nvt run farial tavakoli
[gmx-users] Umbrella sampling Rose
- [gmx-users] Fwd: Umbrella sampling Rose
[gmx-users] regarding "-missing" option of pdb2gmx Мижээ Батсайхан
- [gmx-users] regarding "-missing" option of pdb2gmx Mark Abraham
[gmx-users] Windows10+Visual studio 2017+CUDA8.0+Gromacs-2016.4 package yujie Liu
- [gmx-users] Windows10+Visual studio 2017+CUDA8.0+Gromacs-2016.4 package Mark Abraham
[gmx-users] Regarding DPCA Seera Suryanarayana
- [gmx-users] Regarding DPCA Matthias Ernst
[gmx-users] Setting restrain strength to be changed by time Kazushi Hiranuka
- [gmx-users] Setting restrain strength to be changed by time Mark Abraham
  - [gmx-users] Setting restrain strength to be changed by time Kazushi Hiranuka
[gmx-users] gmx hbond negar habibzadeh
- [gmx-users] gmx hbond Erik Marklund
[gmx-users] Windows10+Visual studio 2017+CUDA8.0+Gromacs-2016.4 liuyujie714
[gmx-users] Windows10+Visual studio 2017+CUDA8.0+Gromacs-2016.4 yujie Liu
[gmx-users] Windows10+Visual studio 2017+CUDA8.0+Gromacs-2016.4 yujie Liu
[gmx-users] Using xy periodic boundary and 3dc Ewald summation Ben Tam
- [gmx-users] Using xy periodic boundary and 3dc Ewald summation Dan Gil
  - [gmx-users] Using xy periodic boundary and 3dc Ewald summation Ben Tam
    - [gmx-users] Using xy periodic boundary and 3dc Ewald summation Dan Gil
[gmx-users] Jobs and Evens in CHARMM-GUI Jumin Lee
[gmx-users] GMX 2018 and CUDA 9.1 Alex
- [gmx-users] GMX 2018 and CUDA 9.1 Mark Abraham
  - [gmx-users] GMX 2018 and CUDA 9.1 Alex
[gmx-users] regarding "-missing" option of pdb2gmx Мижээ Батсайхан
- [gmx-users] regarding "-missing" option of pdb2gmx Mark Abraham
[gmx-users] Gibbs' free energy in MD Raag Saluja
- [gmx-users] Gibbs' free energy in MD Dallas Warren
[gmx-users] trjcat accepts only binary formats András Ferenc WACHA
[gmx-users] PCA mathematical information edesantis
- [gmx-users] PCA mathematical information Wes Barnett
[gmx-users] GMX 2018 regression tests: cufftPlanMany R2C plan failure (error code 5) Alex
- [gmx-users] GMX 2018 regression tests: cufftPlanMany R2C plan failure (error code 5) Alex
  - [gmx-users] GMX 2018 regression tests: cufftPlanMany R2C plan failure (error code 5) Mark Abraham
[gmx-users] Segfaults when using Replica Exchange Thomas Allen
[gmx-users] Error in nvt equilibration, "Segmentation fault Core dumped"?? anuraag boddapati
- [gmx-users] Error in nvt equilibration, "Segmentation fault Core dumped"?? Mark Abraham
[gmx-users] MMPBSA RAHUL SURESH
- [gmx-users] Fwd: MMPBSA RAHUL SURESH
  - [gmx-users] Fwd: MMPBSA Wes Barnett
[gmx-users] Octahedral minimization problem Ahmed Mashaly
[gmx-users] Regarding Beta-alanine structure Dilip H N
- [gmx-users] Regarding Beta-alanine structure Mark Abraham
  - [gmx-users] Regarding Beta-alanine structure Dilip H N
[gmx-users] RMS for many trajectories Ahmed Mashaly
[gmx-users] Problem with Gromacs and Charmm force field dump rates Vivien WALTER
- [gmx-users] Problem with Gromacs and Charmm force field dump rates Peter Kroon
[gmx-users] Problem with Gromacs and Charmm force field dump rates Vivien WALTER
- [gmx-users] Problem with Gromacs and Charmm force field dump rates Mark Abraham
[gmx-users] Problem with Gromacs and Charmm force field dump rates Vivien WALTER
- [gmx-users] Problem with Gromacs and Charmm force field dump rates Mark Abraham
[gmx-users] GPU load from nvidia-smi Alex
- [gmx-users] GPU load from nvidia-smi Mark Abraham
  - [gmx-users] GPU load from nvidia-smi Alex
    - [gmx-users] GPU load from nvidia-smi Mark Abraham
    - [gmx-users] GPU load from nvidia-smi Alex
    - [gmx-users] GPU load from nvidia-smi Szilárd Páll
  - [gmx-users] GPU load from nvidia-smi Alex
    - [gmx-users] GPU load from nvidia-smi Mark Abraham
[gmx-users] g_mdmat: number of contacts antra saxena
[gmx-users] Gromacs 2018 and GPU PME Gmx QA
- [gmx-users] Gromacs 2018 and GPU PME Szilárd Páll
  - [gmx-users] Gromacs 2018 and GPU PME Szilárd Páll
  - [gmx-users] Gromacs 2018 and GPU PME Alex
    - [gmx-users] Gromacs 2018 and GPU PME Mark Abraham
    - [gmx-users] Gromacs 2018 and GPU PME Alex
  - [gmx-users] Gromacs 2018 and GPU PME Gmx QA
[gmx-users] Do i need to put POSITION RESTRAINT DURING EQUILIBRATION STAGE ( NVT&NPT ) if i am preparing an amorphous sample? sanjeet kumar singh ch16d012
- [gmx-users] Do i need to put POSITION RESTRAINT DURING EQUILIBRATION STAGE ( NVT&NPT ) if i am preparing an amorphous sample? Krzysztof Makuch
[gmx-users] Gromacs 2018 installation failed Qinghua Liao
- [gmx-users] Gromacs 2018 installation failed Elton Carvalho
  - [gmx-users] Gromacs 2018 installation failed Qinghua Liao
    - [gmx-users] Gromacs 2018 installation failed Elton Carvalho
    - [gmx-users] Gromacs 2018 installation failed Qinghua Liao
[gmx-users] Tool for molecule drawing Momin Ahmad
[gmx-users] Gromacs 2018 and GPU PME Daniel Kozuch
- [gmx-users] Gromacs 2018 and GPU PME Mark Abraham
[gmx-users] Domain decomposition for parallel simulations Kevin C Chan
- [gmx-users] Domain decomposition for parallel simulations Mark Abraham
[gmx-users] restoring pullf.xvg file Nick Johans
- [gmx-users] restoring pullf.xvg file Mark Abraham
[gmx-users] Tests with Threadripper and dual gpu setup Szilárd Páll
- [gmx-users] Tests with Threadripper and dual gpu setup Harry Mark Greenblatt
[gmx-users] Cannot find position restraint file restraint.gro (option -r). Dilip H N
- [gmx-users] Cannot find position restraint file restraint.gro (option -r). Mark Abraham
[gmx-users] Do i need to put POSITION RESTRAINT DURING EQUILIBRATION STAGE ( NVT&NPT ) if i am preparing an amorphous sample? sanjeet kumar singh ch16d012
[gmx-users] Dihedral parameters in Gromos53A6OXY+D Anjana Jayasinghe
- [gmx-users] Dihedral parameters in Gromos53A6OXY+D Patrick Fuchs
[gmx-users] gromacs.org_gmx-users Digest, Vol 166, Issue 49 sanjeet kumar singh ch16d012
[gmx-users] gmx 2018 and external field Alex
- [gmx-users] gmx 2018 and external field Alex
[gmx-users] dimension of fulling force in pulling simulation kordzadeh at aut.ac.ir
- [gmx-users] dimension of fulling force in pulling simulation Alex
[gmx-users] dimension of fulling force in pulling simulation kordzadeh at aut.ac.ir
[gmx-users] pressure coupling error in umbrella sampling kordzadeh at aut.ac.ir
- [gmx-users] pressure coupling error in umbrella sampling Mark Abraham
[gmx-users] tune_pme error with GROMACS 2018 Daniel Kozuch
- [gmx-users] tune_pme error with GROMACS 2018 Kutzner, Carsten
  - [gmx-users] tune_pme error with GROMACS 2018 Daniel Kozuch
    - [gmx-users] tune_pme error with GROMACS 2018 Kutzner, Carsten
[gmx-users] Ph.D. and Post-doc positions in molecular simulations and structural bioinformatics Jan Brezovsky
[gmx-users] pressure coupling error in umbrella sampling kordzadeh at aut.ac.ir
- [gmx-users] pressure coupling error in umbrella sampling Justin Lemkul
[gmx-users] KALP 15 in model membrane Negar Parvizi
- [gmx-users] KALP 15 in model membrane Armin Solemanifar
[gmx-users] Prolactin receptor in a mixed DPPC-DMPC bilayer Negar Parvizi
[gmx-users] PBC Ahmed Mashaly
- [gmx-users] PBC Justin Lemkul
[gmx-users] REMD DLB bug Akshay
- [gmx-users] REMD DLB bug Szilárd Páll
[gmx-users] how can i restrain Zn ion during simulations vijayakumar gosu
- [gmx-users] how can i restrain Zn ion during simulations Justin Lemkul
- [gmx-users] how can i restrain Zn ion during simulations Harry Mark Greenblatt
[gmx-users] Solvation energy estimation gmx sasa Krzysztof Makuch
[gmx-users] Parallelization in large system Rachel Baarda
[gmx-users] charmm36 force field farial tavakoli
- [gmx-users] charmm36 force field Justin Lemkul
[gmx-users] [gmx-developers] How to put two molecules inside the simulation box with a control on their DISTANCE and ANGLE Dallas Warren
[gmx-users] Atomtype 'sy' not found chaijz at intern.bii.a-star.edu.sg
[gmx-users] Atomtype sy not found error chaijz at intern.bii.a-star.edu.sg
- [gmx-users] Atomtype 'sy' not found Mark Abraham
[gmx-users] GROMOS96 53A6 with extended Berger lipid parameters (Prasanna) Prasanna Dr
- [gmx-users] GROMOS96 53A6 with extended Berger lipid parameters (Prasanna) Justin Lemkul
[gmx-users] Pulling protein from distance on membrane Souparno Adhikary
- [gmx-users] Pulling protein from distance on membrane Justin Lemkul
[gmx-users] shear viscosity Faezeh Pousaneh
- [gmx-users] the energy of the individual molecule dgfd dgdfg
  - [gmx-users] the energy of the individual molecule Justin Lemkul
[gmx-users] Calculation of shape change of a protein during simulation Sudip Das
- [gmx-users] Calculation of shape change of a protein during simulation João Henriques
  - [gmx-users] Calculation of shape change of a protein during simulation Thomas Evangelidis
    - [gmx-users] Calculation of shape change of a protein during simulation Sudip Das
[gmx-users] printing neighbor list fabio trovato
[gmx-users] Potential issue using acpype to convert amber topology to gromacs Easton J.W.
- [gmx-users] Potential issue using acpype to convert amber topology to gromacs Justin Lemkul
  - [gmx-users] Potential issue using acpype to convert amber topology to gromacs Easton J.W.
    - [gmx-users] Potential issue using acpype to convert amber topology to gromacs Justin Lemkul
    - [gmx-users] Potential issue using acpype to convert amber topology to gromacs Justin Lemkul
    - [gmx-users] Potential issue using acpype to convert amber topology to gromacs Easton J.W.
    - [gmx-users] Potential issue using acpype to convert amber topology to gromacs Justin Lemkul
    - [gmx-users] Potential issue using acpype to convert amber topology to gromacs Easton J.W.
[gmx-users] Flexible and posres Iman Ahmadabadi
- [gmx-users] Flexible and posres Mark Abraham
- [gmx-users] Flexible and posres Iman Ahmadabadi
  - [gmx-users] Flexible and posres Justin Lemkul
  - [gmx-users] Flexible and posres Iman Ahmadabadi
    - [gmx-users] Flexible and posres Justin Lemkul
    - [gmx-users] Flexible and posres Iman Ahmadabadi
[gmx-users] pressure coupling error in umbrella sampling kordzadeh at aut.ac.ir
- [gmx-users] pressure coupling error in umbrella sampling Justin Lemkul
[gmx-users] using enegygrps kordzadeh at aut.ac.ir
- [gmx-users] using enegygrps Justin Lemkul
[gmx-users] using enegygrps kordzadeh at aut.ac.ir
- [gmx-users] using enegygrps Justin Lemkul
[gmx-users] using enegygrps kordzadeh at aut.ac.ir
- [gmx-users] using enegygrps Justin Lemkul
[gmx-users] compiling 2018 with GPU doesn't work on my debian stretch Michael Brunsteiner
- [gmx-users] compiling 2018 with GPU doesn't work on my debian stretch Szilárd Páll
[gmx-users] using enegygrps kordzadeh at aut.ac.ir
[gmx-users] further compilation issues on stretch Michael Brunsteiner
[gmx-users] Domain Decomposition Iman Ahmadabadi
- [gmx-users] Domain Decomposition Mark Abraham
[gmx-users] GPU problem with running gromacs.2018 Osmany Guirola Cruz
- [gmx-users] GPU problem with running gromacs.2018 Szilárd Páll
  - [gmx-users] GPU problem with running gromacs.2018 Szilárd Páll
    - [gmx-users] GPU problem with running gromacs.2018 Osmany Guirola Cruz
  - [gmx-users] GPU problem with running gromacs.2018 Osmany Guirola Cruz
    - [gmx-users] GPU problem with running gromacs.2018 Szilárd Páll
    - [gmx-users] GPU problem with running gromacs.2018 Osmany Guirola Cruz
    - [gmx-users] GPU problem with running gromacs.2018 Mark Abraham
[gmx-users] Flip a bilayer Poncho Arvayo Zatarain
- [gmx-users] Flip a bilayer Justin Lemkul
[gmx-users] gmx insert-molecule issue- not getting the number atoms inserted wanted Joydeep Munshi
- [gmx-users] gmx insert-molecule issue- not getting the number atoms inserted wanted Mark Abraham
[gmx-users] compiling 2018 with GPU doesn't work on my debian stretch Michael Brunsteiner
[gmx-users] Typo in table 3.1 of the reference manual? Antonio Baptista
[gmx-users] (no subject) Sundari
[gmx-users] Secondary structure propensity. Sundari
- [gmx-users] Secondary structure propensity. Subhomoi Borkotoky
  - [gmx-users] Secondary structure propensity. Justin Lemkul
    - [gmx-users] Secondary structure propensity. Sundari
    - [gmx-users] Secondary structure propensity. Justin Lemkul
    - [gmx-users] Secondary structure propensity. Sundari
    - [gmx-users] Secondary structure propensity. Subhomoi Borkotoky
[gmx-users] 2018 performance question Michael Brunsteiner
- [gmx-users] 2018 performance question Szilárd Páll
[gmx-users] GROMACS 2016.5 released Mark Abraham
[gmx-users] Problems with trjconv Poncho Arvayo Zatarain
- [gmx-users] Problems with trjconv Justin Lemkul
  - [gmx-users] Problems with trjconv Poncho Arvayo Zatarain
    - [gmx-users] Problems with trjconv Justin Lemkul
[gmx-users] ion channel in lipid bilayer alex rayevsky
- [gmx-users] Fwd: ion channel in lipid bilayer alex rayevsky
  - [gmx-users] Fwd: ion channel in lipid bilayer Kroon, P.C.
- [gmx-users] ion channel in lipid bilayer alex rayevsky
  - [gmx-users] ion channel in lipid bilayer Kroon, P.C.
[gmx-users] Print neighbour list fabio trovato
- [gmx-users] Print neighbour list Mark Abraham
[gmx-users] Fwd: how to get .mdp files neelam wafa
- [gmx-users] Fwd: how to get .mdp files Tasneem Kausar
- [gmx-users] Fwd: how to get .mdp files Justin Lemkul
  - [gmx-users] Fwd: how to get .mdp files neelam wafa
[gmx-users] How to decide the PRESSURE COUPLING CONSTANT VALUES and TEMPERATURE COUPLING CONSTANT VALUES sanjeet kumar singh ch16d012
[gmx-users] Adding ADP parameters to GROMACS amber99sb-ildn ff Robert König
[gmx-users] 2016H66 force field Anjana Jayasinghe
- [gmx-users] 2016H66 force field Patrick Fuchs
[gmx-users] SS Content? Sundari
- [gmx-users] SS Content? Sundari
[gmx-users] do the results seem logical for intreaction zno nanoparticle and human serum album in gromacs? Marziyeh hassanian96
[gmx-users] PROBLEM IN COORDINATES neelam wafa
- [gmx-users] PROBLEM IN COORDINATES Ali Ahmed
- [gmx-users] PROBLEM IN COORDINATES Alex
  - [gmx-users] PROBLEM IN COORDINATES neelam wafa
    - [gmx-users] PROBLEM IN COORDINATES Justin Lemkul
    - [gmx-users] PROBLEM IN COORDINATES neelam wafa
[gmx-users] Electric Field Ali Ahmed
- [gmx-users] Electric Field Mark Abraham
  - [gmx-users] Electric Field Ali Ahmed
[gmx-users] nrexcl=3: ambiguous? Saumyak Mukherjee
- [gmx-users] nrexcl=3: ambiguous? Mark Abraham
  - [gmx-users] nrexcl=3: ambiguous? Saumyak Mukherjee
[gmx-users] Regarding No more replaceable solvent! Dilip H N
- [gmx-users] Regarding No more replaceable solvent! Alex
  - [gmx-users] Regarding No more replaceable solvent! Dilip H N
[gmx-users] Regarding No more replaceable solvent! Alex
- [gmx-users] Regarding No more replaceable solvent! Dilip H N
[gmx-users] installation problem banijamali_fs
- [gmx-users] installation problem João Henriques
[gmx-users] topology file error spss4 at iacs.res.in
- [gmx-users] topology file error Justin Lemkul
[gmx-users] conversion of str to itp abhisek Mondal
- [gmx-users] conversion of str to itp Justin Lemkul
  - [gmx-users] conversion of str to itp abhisek Mondal
[gmx-users] mailing list Lovas, Sandor
- [gmx-users] mailing list Justin Lemkul
[gmx-users] simulated annealing Ahmed Mashaly
- [gmx-users] simulated annealing Justin Lemkul
[gmx-users] simulated annealing Justin Lemkul
- [gmx-users] simulated annealing Ahmed Mashaly
  - [gmx-users] simulated annealing Justin Lemkul
[gmx-users] gmx chi package not working Gilberto Valdes
- [gmx-users] gmx chi package not working David van der Spoel
[gmx-users] non-matching atom names abhisek Mondal
- [gmx-users] non-matching atom names Mark Abraham
[gmx-users] MD of methanol Adriano Santana Sanchez
- [gmx-users] MD of methanol Mark Abraham
  - [gmx-users] MD of methanol Adriano Santana Sanchez
    - [gmx-users] MD of methanol Mark Abraham
[gmx-users] Graphene simulation, regarding RAHUL SURESH
- [gmx-users] Graphene simulation, regarding Alex
  - [gmx-users] Graphene simulation, regarding RAHUL SURESH
[gmx-users] For non-zero entries for table x, the forces deviate from minus the numerical derivative of the potential Douwe Pollmann
- [gmx-users] For non-zero entries for table x, the forces deviate from minus the numerical derivative of the potential Mark Abraham
  - [gmx-users] For non-zero entries for table x, the forces deviate from minus the numerical derivative of the potential Douwe Pollmann
    - [gmx-users] For non-zero entries for table x, the forces deviate from minus the numerical derivative of the potential Mark Abraham
[gmx-users] energy minimization farial tavakoli
- [gmx-users] energy minimization Justin Lemkul
  - [gmx-users] energy minimization farial tavakoli
    - [gmx-users] energy minimization Justin Lemkul
    - [gmx-users] energy minimization farial tavakoli
[gmx-users] Energygrps Ahmed Mashaly
- [gmx-users] Energygrps Justin Lemkul
[gmx-users] Inconsistent Shifts Iman Ahmadabadi
- [gmx-users] Inconsistent Shifts Dallas Warren
- [gmx-users] Inconsistent Shifts Iman Ahmadabadi
  - [gmx-users] Inconsistent Shifts Dallas Warren
  - [gmx-users] Inconsistent Shifts Iman Ahmadabadi
    - [gmx-users] Inconsistent Shifts Dallas Warren
    - [gmx-users] Inconsistent Shifts Justin Lemkul
[gmx-users] How to obtain TIP4P/ε water model topology file Tushar Ranjan Moharana
- [gmx-users] How to obtain TIP4P/ε water model topology file João Henriques
- [gmx-users] How to obtain TIP4P/ε water model topology file Tushar Ranjan Moharana
  - [gmx-users] How to obtain TIP4P/ε water model topology file Mark Abraham
  - [gmx-users] How to obtain TIP4P/ε water model topology file Tushar Ranjan Moharana
    - [gmx-users] How to obtain TIP4P/ε water model topology file Mark Abraham
[gmx-users] multi-replica runs with GPUs [fork of Re: Gromacs 2018 and GPU PME ] Szilárd Páll
[gmx-users] Worse GROMACS performance with better specs? Szilárd Páll
- [gmx-users] Worse GROMACS performance with better specs? Harry Mark Greenblatt
[gmx-users] simulation time vs side chain flexibility MD
- [gmx-users] simulation time vs side chain flexibility João Henriques
  - [gmx-users] simulation time vs side chain flexibility MD
    - [gmx-users] simulation time vs side chain flexibility Justin Lemkul
    - [gmx-users] simulation time vs side chain flexibility MD
    - [gmx-users] simulation time vs side chain flexibility João Henriques
    - [gmx-users] simulation time vs side chain flexibility MD
[gmx-users] Calculate RDF within a certain distance from atom Dilip H N
- [gmx-users] Calculate RDF within a certain distance from atom Justin Lemkul
  - [gmx-users] Calculate RDF within a certain distance from atom Dilip H N
    - [gmx-users] Calculate RDF within a certain distance from atom João Henriques
- [gmx-users] Calculate RDF within a certain distance from atom Mahsa E
[gmx-users] NVT NPT restrains Ahmed Mashaly
- [gmx-users] NVT NPT restrains Justin Lemkul
  - [gmx-users] NVT NPT restrains Ahmed Mashaly
    - [gmx-users] NVT NPT restrains Justin Lemkul
[gmx-users] users list archive Lovas, Sandor
- [gmx-users] users list archive Justin Lemkul
[gmx-users] users list archive Lovas, Sandor
[gmx-users] About rdf in membranes Poncho Arvayo Zatarain
- [gmx-users] About rdf in membranes Justin Lemkul
  - [gmx-users] About rdf in membranes Poncho Arvayo Zatarain
    - [gmx-users] About rdf in membranes Justin Lemkul
[gmx-users] ZNO-HSA (Human Serum albumin) Interaction Hassan Aaryapour
- [gmx-users] ZNO-HSA (Human Serum albumin) Interaction Smith, Micholas D.
[gmx-users] how to calculate protein-ligand interaction energy? Sepide Mofidifar
- [gmx-users] how to calculate protein-ligand interaction energy? Mark Abraham
  - [gmx-users] how to calculate protein-ligand interaction energy? Sepide Mofidifar
    - [gmx-users] how to calculate protein-ligand interaction energy? Mark Abraham
[gmx-users] How to obtain TIP4P/? water model topology file Tushar Ranjan Moharana
[gmx-users] Why "do_dssp" gives one more residue? ZHANG Cheng
- [gmx-users] Why "do_dssp" gives one more residue? Qinghua Liao
- [gmx-users] Why "do_dssp" gives one more residue? ZHANG Cheng
  - [gmx-users] Why "do_dssp" gives one more residue? Justin Lemkul
  - [gmx-users] Why "do_dssp" gives one more residue? ZHANG Cheng
    - [gmx-users] Why "do_dssp" gives one more residue? Justin Lemkul
[gmx-users] installation problem banijamali_fs
[gmx-users] add atoms to gmx saxs Servis, Michael
- [gmx-users] add atoms to gmx saxs Justin Lemkul
[gmx-users] New in the mailing list Giordano Perini
- [gmx-users] New in the mailing list Mark Abraham
[gmx-users] problems with the output of pullx Alfredo E. Cardenas
- [gmx-users] problems with the output of pullx alfredo
  - [gmx-users] problems with the output of pullx Mark Abraham
    - [gmx-users] problems with the output of pullx alfredo
[gmx-users] calculating force for a restrained structure Ali Shomali
[gmx-users] Example of arithmetic expression in gmx select? Viveca Lindahl
[gmx-users] Why the '5-Helix' randomly displayed in the scount.xvg after running do_dssp? ZHANG Cheng
- [gmx-users] Why the '5-Helix' randomly displayed in the scount.xvg after running do_dssp? Erik Marklund
[gmx-users] query about coul-SR Saumyak Mukherjee
- [gmx-users] query about coul-SR Alex
  - [gmx-users] query about coul-SR Saumyak Mukherjee
[gmx-users] selection of the type of box in molecular dynamics in GROMACS Vikram Dalal
[gmx-users] The PMF curve is asymmetric (However many results of membrane penetration are symmetric) ygdcn
[gmx-users] Minimum compute compatibility Mahmood Naderan
- [gmx-users] Minimum compute compatibility Mahmood Naderan
[gmx-users] antigen-antibody insilico MD using GROMACS Deep kumar
- [gmx-users] antigen-antibody insilico MD using GROMACS Krzysztof Makuch
[gmx-users] How can I check external electric field was applied? 이연경
- [gmx-users] How can I check external electric field was applied? Dan Gil
[gmx-users] cut-off length error Mahmood Naderan
- [gmx-users] cut-off length error Justin Lemkul
[gmx-users] antigen-antibody insilico MD using GROMACS Raman Preet Singh
[gmx-users] Potential energy coming out to be zero but not negative SHYANTANI MAITI
- [gmx-users] Potential energy coming out to be zero but not negative Alex
- [gmx-users] Potential energy coming out to be zero but not negative Erik Marklund
[gmx-users] g_sans calculation Udaya Dahal
- [gmx-users] g_sans calculation Smith, Micholas D.
- [gmx-users] g_sans calculation João Henriques
  - [gmx-users] g_sans calculation Joe Jordan
[gmx-users] Positive potential energy Mahsa E
- [gmx-users] Positive potential energy Mark Abraham
  - [gmx-users] Positive potential energy Mahsa
    - [gmx-users] Positive potential energy Justin Lemkul
    - [gmx-users] Positive potential energy Mahsa
    - [gmx-users] Positive potential energy Justin Lemkul
    - [gmx-users] Positive potential energy Mahsa
[gmx-users] The PMF curve is asymmetric (However many results of membrane penetration are symmetric) ygdcn
[gmx-users] How can I check external electric field was applied? 이연경
[gmx-users] installing error banijamali_fs
- [gmx-users] installing error Mark Abraham
[gmx-users] Protein protein complex md simulaton SHYANTANI MAITI
[gmx-users] Multiple runs for same system Dr. Seema Mishra
- [gmx-users] Multiple runs for same system Dr. Seema Mishra
  - [gmx-users] Multiple runs for same system Justin Lemkul
    - [gmx-users] Multiple runs for same system Dr. Seema Mishra
    - [gmx-users] Multiple runs for same system Justin Lemkul
[gmx-users] Protein protein complex molecular dynamic simulation SHYANTANI MAITI
- [gmx-users] Protein protein complex molecular dynamic simulation Justin Lemkul
[gmx-users] tpr generation aborted Mahmood Naderan
[gmx-users] walls with slab of water Adriano Santana Sanchez
- [gmx-users] walls with slab of water Jochen Hub
[gmx-users] Removal of Waters in Hydrophobic Core Justin Lemkul
[gmx-users] UNL residue error Radhika Arora
- [gmx-users] UNL residue error Justin Lemkul
[gmx-users] definition electrical field in a special position kordzadeh at aut.ac.ir
- [gmx-users] definition electrical field in a special position Mark Abraham
[gmx-users] Keeping cis configuration of a molecule Anjana Jayasinghe
- [gmx-users] Keeping cis configuration of a molecule Justin Lemkul
[gmx-users] residue error Radhika Arora
- [gmx-users] residue error Justin Lemkul
- [gmx-users] residue error Quyen V. Vu
[gmx-users] About and index file of a monolayer... Poncho Arvayo Zatarain
- [gmx-users] About and index file of a monolayer... Joe Jordan
  - [gmx-users] About and index file of a monolayer... Oliver Beckstein
[gmx-users] Anisotropic Pressure Coupling Adriaan Riet
[gmx-users] cpu/gpu utilization Mahmood Naderan
- [gmx-users] cpu/gpu utilization Szilárd Páll
  - [gmx-users] cpu/gpu utilization Mahmood Naderan
    - [gmx-users] cpu/gpu utilization Mahmood Naderan
    - [gmx-users] cpu/gpu utilization Szilárd Páll
    - [gmx-users] cpu/gpu utilization Mahmood Naderan
    - [gmx-users] cpu/gpu utilization Szilárd Páll
    - [gmx-users] cpu/gpu utilization Mahmood Naderan
    - [gmx-users] cpu/gpu utilization Szilárd Páll
    - [gmx-users] cpu/gpu utilization Szilárd Páll
[gmx-users] Simulation for Metalloprotein Sankaran SV .
- [gmx-users] Simulation for Metalloprotein Joe Jordan
[gmx-users] Installing DSSP Neha Gupta
- [gmx-users] Installing DSSP Mark Abraham
[gmx-users] Equilibration Amin Rouy
- [gmx-users] Equilibration Justin Lemkul
  - [gmx-users] Equilibration Amin Rouy
    - [gmx-users] Equilibration Justin Lemkul
- [gmx-users] Equilibration Dallas Warren
[gmx-users] 2018 performance question Michael Brunsteiner
[gmx-users] Question about gmx bar Thanh Le
- [gmx-users] Question about gmx bar Justin Lemkul
[gmx-users] Output forces only for select group of atoms Jacob Alan Spooner
- [gmx-users] Output forces only for select group of atoms Mark Abraham
  - [gmx-users] Output forces only for select group of atoms Jacob Alan Spooner
    - [gmx-users] Output forces only for select group of atoms Justin Lemkul
    - [gmx-users] Output forces only for select group of atoms Jacob Alan Spooner
[gmx-users] Deleting a folder Ali Ahmed
- [gmx-users] Deleting a folder Justin Lemkul
  - [gmx-users] Deleting a folder Ali Ahmed
    - [gmx-users] Deleting a folder Justin Lemkul
[gmx-users] Question about gmx bar Thanh Le
- [gmx-users] Question about gmx bar Justin Lemkul
[gmx-users] How to use LENNARD JONES 9-6 potential form in GROMACS sanjeet kumar singh ch16d012
- [gmx-users] How to use LENNARD JONES 9-6 potential form in GROMACS Justin Lemkul
[gmx-users] An atom is beyond the wall in gromacs2018 Joel Awuah
[gmx-users] Equilibration Amin Rouy
- [gmx-users] Equilibration Quyen V. Vu
  - [gmx-users] Equilibration Amin Rouy
[gmx-users] generating Topology file of Metal Oxide Kanwal Gill
- [gmx-users] generating Topology file of Metal Oxide Justin Lemkul
  - [gmx-users] generating Topology file of Metal Oxide André Farias de Moura
[gmx-users] Backup files Mahmood Naderan
- [gmx-users] Backup files András Ferenc WACHA
  - [gmx-users] Backup files Mahmood Naderan
  - [gmx-users] Backup files Mark Abraham
    - [gmx-users] Backup files Mahmood Naderan
    - [gmx-users] Backup files Mark Abraham
[gmx-users] Gromacs on CPU runs fine, same calculation crashes on GPU with nonbonded interaction larger than table limit Marc Hoemberger
- [gmx-users] Gromacs on CPU runs fine, same calculation crashes on GPU with nonbonded interaction larger than table limit Justin Lemkul
[gmx-users] gromacs.org_gmx-users Digest, Vol 166, Issue 129 Marc Hoemberger
[gmx-users] Pressure using solvation shell Abramyan, Tigran
[gmx-users] An atom is beyond the wall in gromacs2018 Joel Awuah

Last message date: Wed Feb 28 22:30:02 CET 2018
Archived on: Wed Feb 28 22:30:03 CET 2018

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