July 2016 Archives by thread

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Starting: Fri Jul 1 00:47:12 CEST 2016
Ending: Sun Jul 31 19:54:34 CEST 2016
Messages: 775

• [gmx-users] Atoms in the .top are not numbered consecutively from 1   Thanh Le
  • [gmx-users] Atoms in the .top are not numbered consecutively from 1   Justin Lemkul
• [gmx-users] md with multiple ligands   Thanh Le
  • [gmx-users] md with multiple ligands   Billy Williams-Noonan
    • [gmx-users] md with multiple ligands   Justin Lemkul
      • [gmx-users] md with multiple ligands   Billy Williams-Noonan
      • [gmx-users] md with multiple ligands   Justin Lemkul
      • [gmx-users] md with multiple ligands   Billy Williams-Noonan
• [gmx-users] Failed to lock: pre.log   OuyangYanhua
• [gmx-users] Query regarding all-atom simulations on 980 Ti GPUs   Suhani Nagpal
  • [gmx-users] Query regarding all-atom simulations on 980 Ti GPUs   Mark Abraham
• [gmx-users] Energy between desired selected molecules   Faezeh Pousaneh
  • [gmx-users] Energy between desired selected molecules   Mark Abraham
    • [gmx-users] Energy between desired selected molecules   Faezeh Pousaneh
      • [gmx-users] Energy between desired selected molecules   Justin Lemkul
      • [gmx-users] Energy between desired selected molecules   Mark Abraham
      • [gmx-users] Energy between desired selected molecules   Faezeh Pousaneh
      • [gmx-users] Energy between desired selected molecules   Justin Lemkul
      • [gmx-users] Energy between desired selected molecules   Faezeh Pousaneh
      • [gmx-users] Energy between desired selected molecules   Justin Lemkul
      • [gmx-users] Energy between desired selected molecules   Faezeh Pousaneh
      • [gmx-users] Energy between desired selected molecules   Faezeh Pousaneh
      • [gmx-users] Energy between desired selected molecules   Mark Abraham
      • [gmx-users] Energy between desired selected molecules   Faezeh Pousaneh
      • [gmx-users] Energy between desired selected molecules   Mark Abraham
• [gmx-users] Water molecule can not be settled   zeineb SI CHAIB
  • [gmx-users] Water molecule can not be settled   Mark Abraham
• [gmx-users] Autocorrelation function   sun
  • [gmx-users] Autocorrelation function   Mark Abraham
    • [gmx-users] Autocorrelation function   sun
• [gmx-users] gromacs.org_gmx-users Digest, Vol 147, Issue 3   zeineb SI CHAIB
  • [gmx-users] Water molecule can not be settled‏   zeineb SI CHAIB
    • [gmx-users] Water molecule can not be settled‏   zeineb SI CHAIB
      • [gmx-users] Water molecule can not be settled‏   zeineb SI CHAIB
      • [gmx-users] Water molecule can not be settled‏   zeineb SI CHAIB
      • [gmx-users] Recognizing the Fe-S bond in Hemprotein by pdb2gmx   zeineb SI CHAIB
      • [gmx-users] Water molecule can not be settled‏   Justin Lemkul
    • [gmx-users] Water molecule can not be settled‏   Mark Abraham
• [gmx-users] time in restarting job   Marta Wisniewska
  • [gmx-users] time in restarting job   Justin Lemkul
• [gmx-users] Contradiction beetwen Domain Decomposition in PME and the use of SPECBOND   Олег Шавыкин
  • [gmx-users] Contradiction beetwen Domain Decomposition in PME and the use of SPECBOND   Justin Lemkul
• [gmx-users] fatal error in grompp   roshanak starlight
  • [gmx-users] fatal error in grompp   Justin Lemkul
• [gmx-users] Force filed of N2 (TraPPE)   Fei Zhang
• [gmx-users] Diffusion constant   pari lotfi
  • [gmx-users] Diffusion constant   Justin Lemkul
• [gmx-users] Diffusion constant   pari lotfi
• [gmx-users] how to distance between COM of two groups of atoms?   Ming Tang
  • [gmx-users] how to distance between COM of two groups of atoms?   Justin Lemkul
• [gmx-users] how to distance between COM of two groups of atoms?   Ming Tang
  • [gmx-users] how to distance between COM of two groups of atoms?   Justin Lemkul
• [gmx-users] Water molecule can not be settled   Billy Williams-Noonan
• [gmx-users] how to distance between COM of two groups of atoms?   Ming Tang
• [gmx-users] is there a way to get pullx.xvg and pullf.xvg from traj_comp.xtc?   Ming Tang
• [gmx-users] is there a way to get pullx.xvg and pullf.xvg from traj_comp.xtc?   Ming Tang
  • [gmx-users] is there a way to get pullx.xvg and pullf.xvg from traj_comp.xtc?   Justin Lemkul
• [gmx-users] protein has broken after 100ns simulation   Seera Suryanarayana
  • [gmx-users] protein has broken after 100ns simulation   Dries Van Rompaey
  • [gmx-users] protein has broken after 100ns simulation   sun
• [gmx-users] charge assign   elham tazikeh
  • [gmx-users] charge assign   Justin Lemkul
• [gmx-users] No velocity and transitional kinetic energy calculated from gmx traj   Bui, Tai
  • [gmx-users] No velocity and transitional kinetic energy calculated from gmx traj   Justin Lemkul
    • [gmx-users] No velocity and transitional kinetic energy calculated from gmx traj   Bui, Tai
• [gmx-users] Issue with number of cores   khourshaeishargh at mech.sharif.ir
• [gmx-users] g_mmpbsa python script error   Amali Guruge
  • [gmx-users] g_mmpbsa python script error   Justin Lemkul
• [gmx-users] Fwd: Problem in applying walls in the z direction   Stephen Chan
  • [gmx-users] Fwd: Problem in applying walls in the z direction   Justin Lemkul
    • [gmx-users] Fwd: Problem in applying walls in the z direction   Stephen Chan
      • [gmx-users] Fwd: Problem in applying walls in the z direction   Justin Lemkul
      • [gmx-users] Fwd: Problem in applying walls in the z direction   Stephen Chan
      • [gmx-users] Fwd: Problem in applying walls in the z direction   Stephen Chan
• [gmx-users] is there a way to get pullx.xvg and pullf.xvg from traj_comp.xtc?   Ming Tang
  • [gmx-users] is there a way to get pullx.xvg and pullf.xvg from traj_comp.xtc?   Justin Lemkul
• [gmx-users] convert amber topology and coordinates files into gromacs topology   Ming Tang
  • [gmx-users] convert amber topology and coordinates files into gromacs topology   Pedro Lacerda
• [gmx-users] SETTLE constraint   amitbehra at chemeng.iisc.ernet.in
  • [gmx-users] SETTLE constraint   Mark Abraham
• [gmx-users] acetaminophen charges   elham tazikeh
  • [gmx-users] acetaminophen charges   Justin Lemkul
• [gmx-users] On CHARMM angle bending potential   Mr Bernard Ramos
  • [gmx-users] On CHARMM angle bending potential   David van der Spoel
    • [gmx-users] On CHARMM angle bending potential   Mr Bernard Ramos
• [gmx-users] Water molecule can not be settled   zeineb SI CHAIB
  • [gmx-users] Water molecule can not be settled   Mark Abraham
• [gmx-users] gromacs installation   roshanak starlight
  • [gmx-users] gromacs installation   Mark Abraham
    • [gmx-users] gromacs installation   roshanak starlight
      • [gmx-users] gromacs installation   Mark Abraham
      • [gmx-users] gromacs installation   roshanak starlight
      • [gmx-users] gromacs installation   roshanak starlight
• [gmx-users] GXM 512 allocation issue   Carlo Camilloni
  • [gmx-users] GXM 512 allocation issue   Mark Abraham
• [gmx-users] binding free energy   Alexander Alexander
  • [gmx-users] binding free energy   André Farias de Moura
  • [gmx-users] binding free energy   Billy Williams-Noonan
    • [gmx-users] binding free energy   Billy Williams-Noonan
      • [gmx-users] binding free energy   Alexander Alexander
      • [gmx-users] binding free energy   Billy Williams-Noonan
• [gmx-users] Diffusion constant   pari lotfi
  • [gmx-users] Diffusion constant   David van der Spoel
• [gmx-users] Values for pcon & ncon in G_mmpbsa   Amali Guruge
  • [gmx-users] Values for pcon & ncon in G_mmpbsa   Sarath Chandra
• [gmx-users] gromcas installation   Seera Suryanarayana
• [gmx-users] How to define coordinates of protein and simulation box in the pulling simulation automatically?   Hassan Aaryapour
  • [gmx-users] How to define coordinates of protein and simulation box in the pulling simulation automatically?   Justin Lemkul
• [gmx-users] nwall=2 calculation   Stephen Chan
• [gmx-users] Accelerated MD in GROMACS   James Starlight
  • [gmx-users] Accelerated MD in GROMACS   Mark Abraham
    • [gmx-users] Accelerated MD in GROMACS   James Starlight
      • [gmx-users] Accelerated MD in GROMACS   Mark Abraham
      • [gmx-users] Accelerated MD in GROMACS   James Starlight
      • [gmx-users] Accelerated MD in GROMACS   Catarina A. Carvalheda dos Santos
      • [gmx-users] Accelerated MD in GROMACS   Szilárd Páll
      • [gmx-users] Accelerated MD in GROMACS   James Starlight
• [gmx-users] Porting to Gromacs of Parmbsc1   Elisa
  • [gmx-users] Porting to Gromacs of Parmbsc1   Mark Abraham
  • [gmx-users] Porting to Gromacs of Parmbsc1   Alan
• [gmx-users] lipid bilayer separation   xy21hb
• [gmx-users] lipid bilayer separation   xy21hb
  • [gmx-users] lipid bilayer separation   Mark Abraham
    • [gmx-users] lipid bilayer separation   xy21hb
      • [gmx-users] lipid bilayer separation   Justin Lemkul
      • [gmx-users] lipid bilayer separation   Felipe Merino
• [gmx-users] Gromacs 5.1.2 and OMP_NUM_THREADS   Susan Chacko
  • [gmx-users] Gromacs 5.1.2 and OMP_NUM_THREADS   Mark Abraham
    • [gmx-users] Gromacs 5.1.2 and OMP_NUM_THREADS   Szilárd Páll
      • [gmx-users] Gromacs 5.1.2 and OMP_NUM_THREADS   Susan Chacko
      • [gmx-users] Gromacs 5.1.2 and OMP_NUM_THREADS   Susan Chacko
      • [gmx-users] Gromacs 5.1.2 and OMP_NUM_THREADS   Mark Abraham
• [gmx-users] GMX Density – Setting Start and End Position Along Z Axis   ALEXANDER DHALIWAL
  • [gmx-users] GMX Density – Setting Start and End Position Along Z Axis   Justin Lemkul
    • [gmx-users] GMX Density – Setting Start and End Position Along Z Axis   ALEXANDER DHALIWAL
      • [gmx-users] GMX Density – Setting Start and End Position Along Z Axis   Justin Lemkul
• [gmx-users] Ligand hybridization   Chetan Puri
  • [gmx-users] Ligand hybridization   Justin Lemkul
    • [gmx-users] Ligand hybridization   sun
    • [gmx-users] Ligand hybridization   Chetan Puri
      • [gmx-users] Ligand hybridization   Justin Lemkul
• [gmx-users] replacing lipid molecules with cholesterol   amitbehra at chemeng.iisc.ernet.in
• [gmx-users] mdrun rerun no forces   Sebastian
  • [gmx-users] mdrun rerun no forces   Mark Abraham
• [gmx-users] Flat-bottomed potential for Sampling in particular volume   Lukas Zimmermann
• [gmx-users] The question of performance of GPU acceleration   DeChang Li
  • [gmx-users] The question of performance of GPU acceleration   Szilárd Páll
• [gmx-users] Selection of molecule close to interface in trajectory   Giuseppe Léonardo Licari
  • [gmx-users] Selection of molecule close to interface in trajectory   Mark Abraham
• [gmx-users] lipid pulling   xy21hb
  • [gmx-users] lipid pulling   Justin Lemkul
    • [gmx-users] lipid pulling   xy21hb
• [gmx-users] Problem in umbrella sampling for PMF calculation   Shi Li
  • [gmx-users] Problem in umbrella sampling for PMF calculation   Justin Lemkul
• [gmx-users] Gromacs 5.0 benchmarks   Kevin Chen
• [gmx-users] Basic Understanding about Gromacs C library   Murilo Kramar
• [gmx-users] Analyzing With Indices Created By GMX Select   ALEXANDER DHALIWAL
  • [gmx-users] Analyzing With Indices Created By GMX Select   Justin Lemkul
• [gmx-users] DSSP   Sanket Ghawali
  • [gmx-users] DSSP   Mark Abraham
• [gmx-users] Fw: lipid pulling   xy21hb
• [gmx-users] Copernicus   Kalev Takkis
• [gmx-users] mdrun rerun to large frame numbers   Sebastian
  • [gmx-users] mdrun rerun to large frame numbers   Mark Abraham
    • [gmx-users] mdrun rerun to large frame numbers   Sebastian
      • [gmx-users] mdrun rerun to large frame numbers   Mark Abraham
• [gmx-users] lipid pulling Probelm   xy21hb
• [gmx-users] Calculation of non bonded interaction   Praveen Kumar
  • [gmx-users] Calculation of non bonded interaction   Justin Lemkul
• [gmx-users] How to build caps for my peptide termini?   Apramita Chand
• [gmx-users] Problem with Group and Verlet cut -off scheme   Ben Tam
  • [gmx-users] Problem with Group and Verlet cut -off scheme   Mark Abraham
    • [gmx-users] Problem with Group and Verlet cut -off scheme   Ben Tam
      • [gmx-users] Problem with Group and Verlet cut -off scheme   Mark Abraham
      • [gmx-users] Problem with Group and Verlet cut -off scheme   Ben Tam
      • [gmx-users] Problem with Group and Verlet cut -off scheme   Justin Lemkul
      • [gmx-users] Problem with Group and Verlet cut -off scheme   Ben Tam
      • [gmx-users] Problem with Group and Verlet cut -off scheme   Justin Lemkul
      • [gmx-users] Problem with Group and Verlet cut -off scheme   Ben Tam
      • [gmx-users] Problem with Group and Verlet cut -off scheme   Justin Lemkul
      • [gmx-users] Problem with Group and Verlet cut -off scheme   Ben Tam
      • [gmx-users] Problem with Group and Verlet cut -off scheme   Justin Lemkul
      • [gmx-users] Problem with Group and Verlet cut -off scheme   Mark Abraham
      • [gmx-users] Problem with Group and Verlet cut -off scheme   Ben Tam
      • [gmx-users] Problem with Group and Verlet cut -off scheme   Mark Abraham
• [gmx-users] Surface tension calculation for organic monolayer   gozde ergin
  • [gmx-users] Surface tension calculation for organic monolayer   David van der Spoel
    • [gmx-users] Surface tension calculation for organic monolayer   gozde ergin
      • [gmx-users] Surface tension calculation for organic monolayer   Naga Rajesh Tummala
      • [gmx-users] Surface tension calculation for organic monolayer   David van der Spoel
      • [gmx-users] Surface tension calculation for organic monolayer   gozde ergin
      • [gmx-users] Surface tension calculation for organic monolayer   Evan Lowry
      • [gmx-users] Surface tension calculation for organic monolayer   gozde ergin
      • [gmx-users] Surface tension calculation for organic monolayer   Evan Lowry
• [gmx-users] gmx_saxs sampling frequency   Evan Lowry
  • [gmx-users] gmx_saxs sampling frequency   Yu Ogawa
    • [gmx-users] gmx_saxs sampling frequency   Evan Lowry
      • [gmx-users] gmx_saxs sampling frequency   Yu Ogawa
      • [gmx-users] gmx_saxs sampling frequency   Evan Lowry
• [gmx-users] Residue Numbers   Amali Guruge
  • [gmx-users] Residue Numbers   Justin Lemkul
• [gmx-users] new residue went into crash during energy minimization   Wang Tao
  • [gmx-users] new residue went into crash during energy minimization   Justin Lemkul
• [gmx-users] Position restraints for water during EM   Gregory Poon
  • [gmx-users] Position restraints for water during EM   Tsjerk Wassenaar
• [gmx-users] Multi GPU Workstation with 4 Way SLI   Nikhil Maroli
  • [gmx-users] Multi GPU Workstation with 4 Way SLI   Kutzner, Carsten
• [gmx-users] Hbond occupancy   Amali Guruge
  • [gmx-users] Hbond occupancy   Erik Marklund
    • [gmx-users] Hbond occupancy   Amali Guruge
      • [gmx-users] Hbond occupancy   Justin Lemkul
• [gmx-users] eneconv and timestamps   Matthias Ernst
• [gmx-users] Selection of cylindrical shape   RAHUL KUMAR bs12b058
• [gmx-users] lipid pulling   xy21hb
• [gmx-users] adsoption of peptide into surface   Alexander Alexander
  • [gmx-users] adsoption of peptide into surface   Justin Lemkul
• [gmx-users] gmx_ana_selcolletion_t definition   MURILO GABARDO KRAMAR
  • [gmx-users] gmx_ana_selcolletion_t definition   MURILO GABARDO KRAMAR
    • [gmx-users] gmx_ana_selcolletion_t definition   Mark Abraham
      • [gmx-users] gmx_ana_selcolletion_t definition   MURILO GABARDO KRAMAR
      • [gmx-users] gmx_ana_selcolletion_t definition   MURILO GABARDO KRAMAR
      • [gmx-users] gmx_ana_selcolletion_t definition   MURILO GABARDO KRAMAR
      • [gmx-users] gmx_ana_selcolletion_t definition   Justin Lemkul
      • [gmx-users] gmx_ana_selcolletion_t definition   MURILO GABARDO KRAMAR
• [gmx-users] problem with pull code   xy21hb
• [gmx-users] pulling simulation   Hassan Aaryapour
  • [gmx-users] pulling simulation   Justin Lemkul
• [gmx-users] How to run MD simulation remotely   charles k.davis
  • [gmx-users] How to run MD simulation remotely   Nikhil Maroli
  • [gmx-users] How to run MD simulation remotely   Erik Marklund
• [gmx-users] gmx distance   amitbehra at chemeng.iisc.ernet.in
• [gmx-users] gmx distance   Evan Lowry
• [gmx-users] Fw: The average number of H-bonds   Mahboobeh Eslami
  • [gmx-users] Fw: The average number of H-bonds   David van der Spoel
• [gmx-users] Error while running protein-carbohydrate simulation   Deep Bhattacharya
  • [gmx-users] Error while running protein-carbohydrate simulation   Evan Lowry
    • [gmx-users] Error while running protein-carbohydrate simulation   Deep Bhattacharya
      • [gmx-users] Error while running protein-carbohydrate simulation   Evan Lowry
      • [gmx-users] Error while running protein-carbohydrate simulation   Deep Bhattacharya
      • [gmx-users] Error while running protein-carbohydrate simulation   Deep Bhattacharya
      • [gmx-users] Error while running protein-carbohydrate simulation   Evan Lowry
      • [gmx-users] Error while running protein-carbohydrate simulation   Deep Bhattacharya
      • [gmx-users] Error while running protein-carbohydrate simulation   Evan Lowry
      • [gmx-users] Error while running protein-carbohydrate simulation   Deep Bhattacharya
      • [gmx-users] Error while running protein-carbohydrate simulation   Justin Lemkul
• [gmx-users] the treatments of the periodic boundary condition   15110700076 at fudan.edu.cn
  • [gmx-users] the treatments of the periodic boundary condition   Justin Lemkul
• [gmx-users] Any script available?   Mohsen Ramezanpour
• [gmx-users] Regarding periodic boundary condition   amitbehra at chemeng.iisc.ernet.in
  • [gmx-users] Regarding periodic boundary condition   Justin Lemkul
• [gmx-users] ATB server (charge assign)   elham tazikeh
  • [gmx-users] ATB server (charge assign)   Justin Lemkul
• [gmx-users] GRID-MAT- area per lipid calculation   amitbehra at chemeng.iisc.ernet.in
  • [gmx-users] GRID-MAT- area per lipid calculation   Justin Lemkul
• [gmx-users] strange GPU performance   Albert
  • [gmx-users] strange GPU performance   Szilárd Páll
  • [gmx-users] strange GPU performance   Mark Abraham
    • [gmx-users] strange GPU performance   Albert
      • [gmx-users] strange GPU performance   Szilárd Páll
• [gmx-users] problem with pull code   xy21hb
• [gmx-users] problem with pull code   xy21hb
• [gmx-users] gmx insert-molecules   Dave Michael
  • [gmx-users] gmx insert-molecules   Justin Lemkul
    • [gmx-users] gmx insert-molecules   Dave Michael
      • [gmx-users] gmx insert-molecules   Justin Lemkul
      • [gmx-users] gmx insert-molecules   Dave Michael
• [gmx-users] Using ATB to generate valid topologies   ALEXANDER DHALIWAL
  • [gmx-users] Using ATB to generate valid topologies   Justin Lemkul
    • [gmx-users] Using ATB to generate valid topologies   David van der Spoel
      • [gmx-users] Using ATB to generate valid topologies   XAvier Periole
      • [gmx-users] Using ATB to generate valid topologies   Justin Lemkul
      • [gmx-users] Using ATB to generate valid topologies   XAvier Periole
      • [gmx-users] Using ATB to generate valid topologies   Justin Lemkul
      • [gmx-users] Using ATB to generate valid topologies   XAvier Periole
• [gmx-users] GROMACS 2016 release candidate available!   Mark Abraham
  • [gmx-users] GROMACS 2016 release candidate available!   Téletchéa Stéphane
• [gmx-users] command line issue   Albert
  • [gmx-users] command line issue   Mark Abraham
    • [gmx-users] command line issue   Albert
      • [gmx-users] command line issue   Mark Abraham
      • [gmx-users] command line issue   Albert
      • [gmx-users] command line issue   Florent Hédin
      • [gmx-users] command line issue   Albert
      • [gmx-users] command line issue   Florent Hédin
      • [gmx-users] command line issue   Mark Abraham
• [gmx-users] Error running MPI: Open MPI does not support recursive calls of mpiexec   Benjamin Joseph Coscia
  • [gmx-users] Error running MPI: Open MPI does not support recursive calls of mpiexec   Mark Abraham
• [gmx-users] gromacs.org_gmx-users at maillist.sys.kth.se   Morten Slyngborg
• [gmx-users] gromacs.org_gmx-users mailing list submissions   Morten Slyngborg
• [gmx-users] truncating LJ potentials   Irem Altan
  • [gmx-users] truncating LJ potentials   Mark Abraham
    • [gmx-users] truncating LJ potentials   Irem Altan
      • [gmx-users] truncating LJ potentials   Mark Abraham
      • [gmx-users] truncating LJ potentials   Irem Altan
      • [gmx-users] truncating LJ potentials   Mark Abraham
      • [gmx-users] truncating LJ potentials   Irem Altan
      • [gmx-users] truncating LJ potentials   Mark Abraham
• [gmx-users] Non-uniform structure of water around H2S   Badmos, Sakiru
• [gmx-users] NPT equilibration   Deep Bhattacharya
  • [gmx-users] NPT equilibration   Mark Abraham
    • [gmx-users] NPT equilibration   Deep Bhattacharya
      • [gmx-users] NPT equilibration   Justin Lemkul
      • [gmx-users] NPT equilibration   Deep Bhattacharya
      • [gmx-users] NPT equilibration   Justin Lemkul
• [gmx-users] Parameterizing Dummy Atoms (4fd)   Benjamin Joseph Coscia
• [gmx-users] couple-moltype in FEP   Alexander Alexander
  • [gmx-users] couple-moltype in FEP   Hannes Loeffler
    • [gmx-users] couple-moltype in FEP   Hannes Loeffler
      • [gmx-users] couple-moltype in FEP   Alexander Alexander
      • [gmx-users] couple-moltype in FEP   Hannes Loeffler
      • [gmx-users] couple-moltype in FEP   Hannes Loeffler
      • [gmx-users] couple-moltype in FEP   Alexander Alexander
      • [gmx-users] couple-moltype in FEP   Hannes Loeffler
      • [gmx-users] couple-moltype in FEP   Alexander Alexander
• [gmx-users] Fwd: Re: Gromacs MD simulation query   charles k.davis
• [gmx-users] gromacs.org_gmx-users Digest, Vol 146, Issue 157   muhammad tahir ayub
• [gmx-users] calculate the dihed torsion energy   王珍
  • [gmx-users] calculate the dihed torsion energy   David van der Spoel
    • [gmx-users] calculate the dihed torsion energy   Justin Lemkul
• [gmx-users] GPU job frequently failed   Albert
• [gmx-users] problem with pull code   xy21hb
  • [gmx-users] problem with pull code   Justin Lemkul
• [gmx-users] Which computer yields the highest performance per price   Morten
  • [gmx-users] Which computer yields the highest performance per price   Mark Abraham
  • [gmx-users] Which computer yields the highest performance per price   David van der Spoel
• [gmx-users] Decomposition in minimization step   Yeganeh Entezari
  • [gmx-users] Decomposition in minimization step   Mark Abraham
    • [gmx-users] Decomposition in minimization step   Mark Abraham
• [gmx-users] Problems with TI on GPUs   Yannic Alber
  • [gmx-users] Problems with TI on GPUs   Mark Abraham
    • [gmx-users] Problems with TI on GPUs   Yannic Alber
      • [gmx-users] Problems with TI on GPUs   Mark Abraham
      • [gmx-users] Problems with TI on GPUs   Wahab Mirco
      • [gmx-users] Problems with TI on GPUs   Szilárd Páll
• [gmx-users] Question: KALP-15 in DPPC tutorial   Tapash, Arifuzzaman
  • [gmx-users] Question: KALP-15 in DPPC tutorial   Justin Lemkul
• [gmx-users] periodic boundary conditions   Mohsen Ramezanpour
  • [gmx-users] periodic boundary conditions   Mark Abraham
    • [gmx-users] periodic boundary conditions   Mohsen Ramezanpour
      • [gmx-users] periodic boundary conditions   Mohsen Ramezanpour
      • [gmx-users] periodic boundary conditions   Mark Abraham
• [gmx-users] System blowing up in final MD run   Deep Bhattacharya
  • [gmx-users] System blowing up in final MD run   Tsjerk Wassenaar
    • [gmx-users] System blowing up in final MD run   Deep Bhattacharya
      • [gmx-users] System blowing up in final MD run   Justin Lemkul
      • [gmx-users] System blowing up in final MD run   Deep Bhattacharya
      • [gmx-users] System blowing up in final MD run   Deep Bhattacharya
      • [gmx-users] System blowing up in final MD run   Justin Lemkul
      • [gmx-users] System blowing up in final MD run   Deep Bhattacharya
      • [gmx-users] System blowing up in final MD run   Justin Lemkul
      • [gmx-users] System blowing up in final MD run   Deep Bhattacharya
• [gmx-users] How to solvate particular regions in simulation box   Venkat Reddy
  • [gmx-users] How to solvate particular regions in simulation box   Tsjerk Wassenaar
    • [gmx-users] How to solvate particular regions in simulation box   Venkat Reddy
• [gmx-users] [pairs] vs [exclusions]   Peter Kroon
  • [gmx-users] [pairs] vs [exclusions]   Mark Abraham
    • [gmx-users] [pairs] vs [exclusions]   Peter Kroon
      • [gmx-users] [pairs] vs [exclusions]   XAvier Periole
      • [gmx-users] [pairs] vs [exclusions]   Peter Kroon
      • [gmx-users] [pairs] vs [exclusions]   Mark Abraham
      • [gmx-users] [pairs] vs [exclusions]   Peter Kroon
• [gmx-users] Restart corrupted run   Mehrnoosh Hazrati
  • [gmx-users] Restart corrupted run   gozde ergin
  • [gmx-users] Restart corrupted run   Mark Abraham
• [gmx-users] Error message in Energy minimization   Deep Bhattacharya
  • [gmx-users] Error message in Energy minimization   Evan Lowry
    • [gmx-users] Error message in Energy minimization   Deep Bhattacharya
      • [gmx-users] Error message in Energy minimization   Evan Lowry
      • [gmx-users] Error message in Energy minimization   Deep Bhattacharya
• [gmx-users] Error message while running energy minimization   Deep Bhattacharya
  • [gmx-users] Error message while running energy minimization   Justin Lemkul
    • [gmx-users] Error message while running energy minimization   Deep Bhattacharya
      • [gmx-users] Error message while running energy minimization   Justin Lemkul
      • [gmx-users] Error message while running energy minimization   Deep Bhattacharya
      • [gmx-users] Error message while running energy minimization   Justin Lemkul
      • [gmx-users] Error message while running energy minimization   Deep Bhattacharya
      • [gmx-users] Error message while running energy minimization   Justin Lemkul
      • [gmx-users] Error message while running energy minimization   Deep Bhattacharya
      • [gmx-users] Error message while running energy minimization   Justin Lemkul
      • [gmx-users] Error message while running energy minimization   Deep Bhattacharya
      • [gmx-users] Error message while running energy minimization   Deep Bhattacharya
• [gmx-users] Harmonic restraint in FEP   Alexander Alexander
  • [gmx-users] Harmonic restraint in FEP   Justin Lemkul
    • [gmx-users] Harmonic restraint in FEP   Alexander Alexander
      • [gmx-users] Harmonic restraint in FEP   Justin Lemkul
      • [gmx-users] Harmonic restraint in FEP   Alexander Alexander
      • [gmx-users] Harmonic restraint in FEP   Justin Lemkul
• [gmx-users] Correct .mdp file for Amber99SB-ILDN ff implementation in Gromacs   Mohsen Ramezanpour
  • [gmx-users] Correct .mdp file for Amber99SB-ILDN ff implementation in Gromacs   João Henriques
    • [gmx-users] Correct .mdp file for Amber99SB-ILDN ff implementation in Gromacs   Justin Lemkul
      • [gmx-users] Correct .mdp file for Amber99SB-ILDN ff implementation in Gromacs   Mohsen Ramezanpour
      • [gmx-users] Correct .mdp file for Amber99SB-ILDN ff implementation in Gromacs   Justin Lemkul
• [gmx-users] temperature of a single water molecule   Ali Mohyeddin
  • [gmx-users] temperature of a single water molecule   Justin Lemkul
• [gmx-users] Read from XTC file   Saumyak Mukherjee
  • [gmx-users] Read from XTC file   Florent Hédin
    • [gmx-users] Read from XTC file   Saumyak Mukherjee
• [gmx-users] PRACE benchmarks   Adam Huffman
  • [gmx-users] PRACE benchmarks   Mark Abraham
    • [gmx-users] PRACE benchmarks   Adam Huffman
      • [gmx-users] PRACE benchmarks   Mark Abraham
      • [gmx-users] PRACE benchmarks   Dimitris Dellis
• [gmx-users] electron density by gmx density   amitbehra at chemeng.iisc.ernet.in
  • [gmx-users] electron density by gmx density   Justin Lemkul
• [gmx-users] Supercomputing facility   sun
  • [gmx-users] Supercomputing facility   André Farias de Moura
    • [gmx-users] Supercomputing facility   sun
• [gmx-users] GPU Not Being Utilized during mdrun   Vito Spadavecchio
  • [gmx-users] GPU Not Being Utilized during mdrun   Smith, Micholas D.
    • [gmx-users] GPU Not Being Utilized during mdrun   Vito Spadavecchio
  • [gmx-users] GPU Not Being Utilized during mdrun   Szilárd Páll
    • [gmx-users] GPU Not Being Utilized during mdrun   Vito Spadavecchio
      • [gmx-users] GPU Not Being Utilized during mdrun   Justin Lemkul
      • [gmx-users] GPU Not Being Utilized during mdrun   Vito Spadavecchio
      • [gmx-users] GPU Not Being Utilized during mdrun   Vito Spadavecchio
      • [gmx-users] GPU Not Being Utilized during mdrun   Mark Abraham
      • [gmx-users] GPU Not Being Utilized during mdrun   Szilárd Páll
      • [gmx-users] GPU Not Being Utilized during mdrun   Vito Spadavecchio
      • [gmx-users] GPU Not Being Utilized during mdrun   Szilárd Páll
• [gmx-users] Questions about OPLS force fields   Dan Gil
  • [gmx-users] Questions about OPLS force fields   Mark Abraham
• [gmx-users] Problems with TI on GPUs   Yannic Alber
• [gmx-users] (no subject)   roshanak starlight
• [gmx-users] question about step 3 of kalp-15 in dppc   roshanak starlight
  • [gmx-users] question about step 3 of kalp-15 in dppc   Justin Lemkul
    • [gmx-users] question about step 3 of kalp-15 in dppc   roshanak starlight
      • [gmx-users] question about step 3 of kalp-15 in dppc   Justin Lemkul
      • [gmx-users] question about step 3 of kalp-15 in dppc   roshanak starlight
      • [gmx-users] question about step 3 of kalp-15 in dppc   Justin Lemkul
      • [gmx-users] question about step 3 of kalp-15 in dppc   roshanak starlight
      • [gmx-users] question about step 3 of kalp-15 in dppc   Justin Lemkul
      • [gmx-users] question about step 3 of kalp-15 in dppc   roshanak starlight
      • [gmx-users] question about step 3 of kalp-15 in dppc   Justin Lemkul
      • [gmx-users] question about step 3 of kalp-15 in dppc   roshanak starlight
      • [gmx-users] question about step 3 of kalp-15 in dppc   Justin Lemkul
• [gmx-users] Pulling: Fix the position of a molecule   Daniele Veclani
• [gmx-users] Question: how fix protein without loops   Ann Vakhrusheva
  • [gmx-users] Question: how fix protein without loops   Mark Abraham
    • [gmx-users] Question: how fix protein without loops   Ann Vakhrusheva
• [gmx-users] g_select, only 'one' water within z>=10 and z<=10.1   Faezeh Pousaneh
  • [gmx-users] g_select, only 'one' water within z>=10 and z<=10.1   Justin Lemkul
    • [gmx-users] g_select, only 'one' water within z>=10 and z<=10.1   Faezeh Pousaneh
      • [gmx-users] g_select, only 'one' water within z>=10 and z<=10.1   Mark Abraham
      • [gmx-users] g_select, only 'one' water within z>=10 and z<=10.1   Faezeh Pousaneh
      • [gmx-users] g_select, only 'one' water within z>=10 and z<=10.1   Mark Abraham
• [gmx-users] number of water molecule   Alexander Alexander
  • [gmx-users] number of water molecule   Justin Lemkul
    • [gmx-users] number of water molecule   Alexander Alexander
      • [gmx-users] number of water molecule   Justin Lemkul
      • [gmx-users] number of water molecule   Alexander Alexander
      • [gmx-users] number of water molecule   Justin Lemkul
• [gmx-users] mdrun bailing out on mpi cluster   Gregory, Andrew J.
  • [gmx-users] mdrun bailing out on mpi cluster   Mark Abraham
• [gmx-users] SLI bridge is essential for GROMACS GPU Simulation ?   Nikhil Maroli
  • [gmx-users] SLI bridge is essential for GROMACS GPU Simulation ?   Mark Abraham
• [gmx-users] Facing poblem in enegy minimization step   Swagata Patra
  • [gmx-users] Facing poblem in enegy minimization step   Tsjerk Wassenaar
    • [gmx-users] Facing poblem in enegy minimization step   Swagata Patra
      • [gmx-users] Facing poblem in enegy minimization step   Tsjerk Wassenaar
• [gmx-users] How to fix molecules in gromacs?   Daniele Veclani
  • [gmx-users] How to fix molecules in gromacs?   Justin Lemkul
    • [gmx-users] How to fix molecules in gromacs?   Daniele Veclani
      • [gmx-users] How to fix molecules in gromacs?   Justin Lemkul
• [gmx-users] Solvate with water   roshanak starlight
  • [gmx-users] Solvate with water   Justin Lemkul
• [gmx-users] Electrostatic Potential in confinment   Alireza Moradzadeh
  • [gmx-users] Electrostatic Potential in confinment   David van der Spoel
• [gmx-users] Average simulation time for correct surface tension   gozde ergin
  • [gmx-users] Average simulation time for correct surface tension   Justin Lemkul
    • [gmx-users] Average simulation time for correct surface tension   gozde ergin
      • [gmx-users] Average simulation time for correct surface tension   Justin Lemkul
      • [gmx-users] Average simulation time for correct surface tension   gozde ergin
      • [gmx-users] Average simulation time for correct surface tension   gozde ergin
      • [gmx-users] Average simulation time for correct surface tension   Justin Lemkul
• [gmx-users] Cutting simulatio box   Faezeh Pousaneh
• [gmx-users] Cutting simulatio box   Tsjerk Wassenaar
  • [gmx-users] Cutting simulatio box   Faezeh Pousaneh
    • [gmx-users] Cutting simulatio box   Tsjerk Wassenaar
      • [gmx-users] Cutting simulatio box   Faezeh Pousaneh
• [gmx-users] number of harmonic restraint   Alexander Alexander
• [gmx-users] water transport using CTRW model-   Nikhil Maroli
• [gmx-users] trouble using tables with 5.1   XAvier Periole
  • [gmx-users] trouble using tables with 5.1   Mark Abraham
• [gmx-users] Reading Force field   Ben Tam
  • [gmx-users] Reading Force field   Mark Abraham
    • [gmx-users] Reading Force field   Ben Tam
      • [gmx-users] Reading Force field   Justin Lemkul
• [gmx-users] Plus / Minus sign in rtp file   Li, Shi
  • [gmx-users] Plus / Minus sign in rtp file   Justin Lemkul
    • [gmx-users] Plus / Minus sign in rtp file   Mark Abraham
• [gmx-users] 5.1.2 doesn't support GTX1080?   Albert
  • [gmx-users] 5.1.2 doesn't support GTX1080?   Mark Abraham
    • [gmx-users] 5.1.2 doesn't support GTX1080?   Albert
      • [gmx-users] 5.1.2 doesn't support GTX1080?   Mark Abraham
• [gmx-users] hbond hydroxyl oxygen, both acceptor and donor?   Jeremy T First
  • [gmx-users] hbond hydroxyl oxygen, both acceptor and donor?   Justin Lemkul
    • [gmx-users] hbond hydroxyl oxygen, both acceptor and donor?   Jeremy T First
• [gmx-users] Generating Entropy from Umbrella Sampling Data   Billy Williams-Noonan
  • [gmx-users] Generating Entropy from Umbrella Sampling Data   David van der Spoel
    • [gmx-users] Generating Entropy from Umbrella Sampling Data   Billy Williams-Noonan
      • [gmx-users] Generating Entropy from Umbrella Sampling Data   David van der Spoel
      • [gmx-users] Generating Entropy from Umbrella Sampling Data   Billy Williams-Noonan
      • [gmx-users] Generating Entropy from Umbrella Sampling Data   Billy Williams-Noonan
• [gmx-users] Fatal Error: Unknown bond_atomtype OS. Simulating membrane protein in DPC micelle. PLEASE HELP!!!   Tapash, Arifuzzaman
  • [gmx-users] Fatal Error: Unknown bond_atomtype OS. Simulating membrane protein in DPC micelle. PLEASE HELP!!!   Justin Lemkul
• [gmx-users] Query regarding the use of g_energy command to extract free energies   #SUKRITI GUPTA#
• [gmx-users] water permeation -using GROMACS   Nikhil Maroli
  • [gmx-users] water permeation -using GROMACS   Chandan Choudhury
• [gmx-users] hbond definition in simulations   Joel Markgren
  • [gmx-users] hbond definition in simulations   Justin Lemkul
• [gmx-users] angle calculation   Adamu, Aliyu
  • [gmx-users] angle calculation   Justin Lemkul
    • [gmx-users] angle calculation   Adamu, Aliyu
      • [gmx-users] angle calculation   Justin Lemkul
      • [gmx-users] angle calculation   Mila Miletić
      • [gmx-users] angle calculation   Justin Lemkul
      • [gmx-users] angle calculation   Mila Miletić
    • [gmx-users] angle calculation   Adamu, Aliyu
• [gmx-users] Error in .rtp Entery   Sanjay Singh
  • [gmx-users] Error in .rtp Entery   Justin Lemkul
• [gmx-users] "cudaEventElapsedTime failed in cu_event_elapsed: device not ready" error   Zekeriya DUZGUN
  • [gmx-users] "cudaEventElapsedTime failed in cu_event_elapsed: device not ready" error   Mark Abraham
• [gmx-users] Rerun a period of trajectory with more frequent output.   Dd H
  • [gmx-users] Rerun a period of trajectory with more frequent output.   Justin Lemkul
• [gmx-users] Long Range dispersion correction with Lennard-Jones PME   Joel Jose Montalvo Acosta
  • [gmx-users] Long Range dispersion correction with Lennard-Jones PME   David van der Spoel
    • [gmx-users] Long Range dispersion correction with Lennard-Jones PME   Joel Jose Montalvo Acosta
      • [gmx-users] Long Range dispersion correction with Lennard-Jones PME   Mark Abraham
• [gmx-users] Inclusion of new parameter/input file   btreece at andrew.cmu.edu
  • [gmx-users] Inclusion of new parameter/input file   Mark Abraham
• [gmx-users] building 5.1.2 gives error: ../../lib/libgromacs_mpi.so.1.2.0: undefined reference to `tMPI_   Henk Slim
  • [gmx-users] building 5.1.2 gives error: ../../lib/libgromacs_mpi.so.1.2.0: undefined reference to `tMPI_   Mark Abraham
• [gmx-users] Help with installation of gromacs   Omamuyovwi Akemu
  • [gmx-users] Help with installation of gromacs   Sidra Rafi
    • [gmx-users] Help with installation of gromacs   Sun Iba
• [gmx-users] pressure RMSD   roshanak starlight
  • [gmx-users] pressure RMSD   Justin Lemkul
• [gmx-users] Conversion between nonbonded charmm NBFIX and gromacs cross terms   Marlon Sidore
  • [gmx-users] Conversion between nonbonded charmm NBFIX and gromacs cross terms   Justin Lemkul
    • [gmx-users] Conversion between nonbonded charmm NBFIX and gromacs cross terms   Marlon Sidore
      • [gmx-users] Conversion between nonbonded charmm NBFIX and gromacs cross terms   Kroon, P.C.
      • [gmx-users] Conversion between nonbonded charmm NBFIX and gromacs cross terms   Marlon Sidore
• [gmx-users] nMoldyn with GROMACS   Hartling, Kathryn
• [gmx-users] md-vv and md   gozde ergin
  • [gmx-users] md-vv and md   Michael Shirts
• [gmx-users] Using SPC/E water with the OPLS force field   Miguel Caro
  • [gmx-users] Using SPC/E water with the OPLS force field   Justin Lemkul
• [gmx-users] GROMACS 5.1.3 released   Mark Abraham
• [gmx-users] corrupted lines in alchemical   Alexander Alexander
  • [gmx-users] corrupted lines in alchemical   Justin Lemkul
    • [gmx-users] corrupted lines in alchemical   Alexander Alexander
      • [gmx-users] corrupted lines in alchemical   Justin Lemkul
      • [gmx-users] corrupted lines in alchemical   Alexander Alexander
      • [gmx-users] corrupted lines in alchemical   Justin Lemkul
• [gmx-users] mdrun -membed Sorry, parallel g_membed is not yet fully functional.   -Mario
  • [gmx-users] mdrun -membed Sorry, parallel g_membed is not yet fully functional.   Justin Lemkul
  • [gmx-users] mdrun -membed Sorry, parallel g_membed is not yet fully functional.   -Mario
    • [gmx-users] mdrun -membed Sorry, parallel g_membed is not yet fully functional.   Justin Lemkul
    • [gmx-users] mdrun -membed Sorry, parallel g_membed is not yet fully functional.   -Mario
• [gmx-users] vdw-type and DispCorr   yunshi11 .
  • [gmx-users] vdw-type and DispCorr   Mark Abraham
• [gmx-users] Analyzing trajectory file always stops.   yamashita.ryoto.82s at st.kyoto-u.ac.jp
  • [gmx-users] Analyzing trajectory file always stops.   Justin Lemkul
    • [gmx-users] Analyzing trajectory file always stops.   yamashita.ryoto.82s at st.kyoto-u.ac.jp
      • [gmx-users] Analyzing trajectory file always stops.   Mark Abraham
• [gmx-users] gmx potential and water   Alex
  • [gmx-users] gmx potential and water   André Farias de Moura
• [gmx-users] PSCP   Kara.H at shell.com
  • [gmx-users] PSCP   Justin Lemkul
    • [gmx-users] PSCP   Michael Shirts
• [gmx-users] visualization of output of GridMAT-Md results   kamakshi sikka
  • [gmx-users] visualization of output of GridMAT-Md results   Justin Lemkul
• [gmx-users] DT Fatal Error still remaining   Sanjay Singh
  • [gmx-users] DT Fatal Error still remaining   Justin Lemkul
• [gmx-users] SHAKE error   gozde ergin
  • [gmx-users] SHAKE error   Justin Lemkul
    • [gmx-users] SHAKE error   gozde ergin
      • [gmx-users] SHAKE error   Justin Lemkul
      • [gmx-users] SHAKE error   gozde ergin
• [gmx-users] Problem with Umbrella Sampling simulation   Daniele Veclani
  • [gmx-users] Problem with Umbrella Sampling simulation   Justin Lemkul
    • [gmx-users] Problem with Umbrella Sampling simulation   Daniele Veclani
      • [gmx-users] Problem with Umbrella Sampling simulation   Justin Lemkul
      • [gmx-users] Problem with Umbrella Sampling simulation   Daniele Veclani
• [gmx-users] Reference file for harmonic restraints   CROUZY Serge 119222
  • [gmx-users] Reference file for harmonic restraints   Justin Lemkul
• [gmx-users] custom position restraints   Irem Altan
  • [gmx-users] custom position restraints   Mark Abraham
• [gmx-users] topology file format   Chang Woon Jang
  • [gmx-users] topology file format   Alex
• [gmx-users] load problem   Stephen Chan
  • [gmx-users] load problem   Justin Lemkul
    • [gmx-users] load problem   Stephen Chan
      • [gmx-users] load problem   Justin Lemkul
• [gmx-users] Amber14sb cutoff   Thanh Le
  • [gmx-users] Amber14sb cutoff   Mark Abraham
• [gmx-users] Surface Distribution Function in gromacs   Nash, Anthony
• [gmx-users] decomposition error   Chang Woon Jang
  • [gmx-users] decomposition error   Justin Lemkul
    • [gmx-users] decomposition error   Chang Woon Jang
      • [gmx-users] decomposition error   Justin Lemkul
      • [gmx-users] decomposition error   Chang Woon Jang
      • [gmx-users] decomposition error   Mark Abraham
      • [gmx-users] decomposition error   Chang Woon Jang
      • [gmx-users] decomposition error   Mark Abraham
      • [gmx-users] decomposition error   Chang Woon Jang
      • [gmx-users] decomposition error   Mark Abraham
      • [gmx-users] decomposition error   Chang Woon Jang
• [gmx-users] Gromacs and Software RDMA over Converged Ethernet -- is there a point ?   Christopher Neale
  • [gmx-users] Gromacs and Software RDMA over Converged Ethernet -- is there a point ?   Mark Abraham
• [gmx-users] decomposition error: -rdd and -dds do not influence the number of ranks   Chang Woon Jang
  • [gmx-users] decomposition error: -rdd and -dds do not influence the number of ranks   Mark Abraham
• [gmx-users] Electrostatic Potential in confinment   Alireza Moradzadeh
• [gmx-users] Error in energy groups   masoud keramati
  • [gmx-users] Error in energy groups   Justin Lemkul
    • [gmx-users] Error in energy groups   masoud keramati
      • [gmx-users] Error in energy groups   masoud keramati
• [gmx-users] Regarding the topology of triethylammonium ion generated using TPPMKTOP   soumadwip ghosh
  • [gmx-users] Regarding the topology of triethylammonium ion generated using TPPMKTOP   Justin Lemkul
• [gmx-users] Masses and atomic radii for SASA   Nash, Anthony
  • [gmx-users] Masses and atomic radii for SASA   Marlon Sidore
• [gmx-users] mapping indices in posre/topol files to those in index files   Irem Altan
  • [gmx-users] mapping indices in posre/topol files to those in index files   Justin Lemkul
    • [gmx-users] mapping indices in posre/topol files to those in index files   Irem Altan
      • [gmx-users] mapping indices in posre/topol files to those in index files   Justin Lemkul
      • [gmx-users] mapping indices in posre/topol files to those in index files   Irem Altan
      • [gmx-users] mapping indices in posre/topol files to those in index files   Justin Lemkul
• [gmx-users] xtc_write() signals segmentation fault   Murilo Kramar
  • [gmx-users] xtc_write() signals segmentation fault   Mark Abraham
    • [gmx-users] xtc_write() signals segmentation fault   Murilo Kramar
      • [gmx-users] xtc_write() signals segmentation fault   Mark Abraham
      • [gmx-users] xtc_write() signals segmentation fault   Murilo Kramar
      • [gmx-users] xtc_write() signals segmentation fault   Mark Abraham
• [gmx-users] viscosity   pari lotfi
  • [gmx-users] viscosity   Evan Lowry
• [gmx-users] Domain decomposition   Alexander Alexander
  • [gmx-users] Domain decomposition   Mark Abraham
    • [gmx-users] Domain decomposition   Alexander Alexander
      • [gmx-users] Domain decomposition   Justin Lemkul
      • [gmx-users] Domain decomposition   Alexander Alexander
      • [gmx-users] Domain decomposition   Justin Lemkul
      • [gmx-users] Domain decomposition   Alexander Alexander
      • [gmx-users] Domain decomposition   Justin Lemkul
      • [gmx-users] Domain decomposition   Alexander Alexander
      • [gmx-users] Domain decomposition   Justin Lemkul
      • [gmx-users] Domain decomposition   Mark Abraham
• [gmx-users] sub: topology file error   kalai sivam
  • [gmx-users] sub: topology file error   Justin Lemkul
• [gmx-users] hessian unit   Ramachandran G
• [gmx-users] How to check protein-ligand interaction pattern after completing simulaation.   Swagata Patra
  • [gmx-users] How to check protein-ligand interaction pattern after completing simulaation.   Justin Lemkul
    • [gmx-users] How to check protein-ligand interaction pattern after completing simulaation.   Swagata Patra
      • [gmx-users] How to check protein-ligand interaction pattern after completing simulaation.   Justin Lemkul
• [gmx-users] How to check protein-ligand interaction pattern after completing simulaation.   Swagata Patra
  • [gmx-users] How to check protein-ligand interaction pattern after completing simulaation.   Justin Lemkul
    • [gmx-users] How to check protein-ligand interaction pattern after completing simulaation.   Swagata Patra
      • [gmx-users] How to check protein-ligand interaction pattern after completing simulaation.   Justin Lemkul
• [gmx-users] grompp 5.1.3 chokes on multiple tau_p for semiisotropic pcoupltype   David Dotson
  • [gmx-users] grompp 5.1.3 chokes on multiple tau_p for semiisotropic pcoupltype   Justin Lemkul
    • [gmx-users] grompp 5.1.3 chokes on multiple tau_p for semiisotropic pcoupltype   David Dotson
      • [gmx-users] grompp 5.1.3 chokes on multiple tau_p for semiisotropic pcoupltype   Mark Abraham
• [gmx-users] mpirun -npernode option gives gromcs slowdown unless used with mpirun option -np or gromacs option -ntomp 1   Christopher Neale
  • [gmx-users] mpirun -npernode option gives gromcs slowdown unless used with mpirun option -np or gromacs option -ntomp 1   Mark Abraham
• [gmx-users] Membrane-protein MD   BIJENDRA KHADKA
• [gmx-users] Visualize Protein ligand complex   Swagata Patra
  • [gmx-users] Visualize Protein ligand complex   shrikant kaushik
    • [gmx-users] Visualize Protein ligand complex   Swagata Patra
      • [gmx-users] Visualize Protein ligand complex   Swagata Patra
      • [gmx-users] Visualize Protein ligand complex   shrikant kaushik
      • [gmx-users] Visualize Protein ligand complex   Swagata Patra
      • [gmx-users] Visualize Protein ligand complex   shrikant kaushik
• [gmx-users] sub: topology error...   kalai sivam
  • [gmx-users] sub: topology error...   Justin Lemkul
• [gmx-users] gmx gangle output   Eleanor Turpin
• [gmx-users] protein and ligand is not forming complex after completing simulation   Swagata Patra
  • [gmx-users] protein and ligand is not forming complex after completing simulation   jkrieger at mrc-lmb.cam.ac.uk
    • [gmx-users] protein and ligand is not forming complex after completing simulation   Swagata Patra
      • [gmx-users] protein and ligand is not forming complex after completing simulation   Justin Lemkul
      • [gmx-users] protein and ligand is not forming complex after completing simulation   Swagata Patra
      • [gmx-users] protein and ligand is not forming complex after completing simulation   Marlon Sidore
      • [gmx-users] protein and ligand is not forming complex after completing simulation   jkrieger at mrc-lmb.cam.ac.uk
      • [gmx-users] protein and ligand is not forming complex after completing simulation   Justin Lemkul
      • [gmx-users] protein and ligand is not forming complex after completing simulation   Felipe Merino
      • [gmx-users] protein and ligand is not forming complex after completing simulation   Swagata Patra
      • [gmx-users] protein and ligand is not forming complex after completing simulation   Swagata Patra
      • [gmx-users] protein and ligand is not forming complex after completing simulation   Swagata Patra
      • [gmx-users] protein and ligand is not forming complex after completing simulation   Marlon Sidore
      • [gmx-users] protein and ligand is not forming complex after completing simulation   Swagata Patra
      • [gmx-users] protein and ligand is not forming complex after completing simulation   Marlon Sidore
      • [gmx-users] protein and ligand is not forming complex after completing simulation   jkrieger at mrc-lmb.cam.ac.uk
  • [gmx-users] protein and ligand is not forming complex after completing simulation   Justin Lemkul
• [gmx-users] Documentation of gmx velacc spectrum and gmx dos   Hartling, Kathryn
  • [gmx-users] Documentation of gmx velacc spectrum and gmx dos   David van der Spoel
• [gmx-users] quick clarification on free energy and domain decomposition   Michael Shirts
• [gmx-users] LINCS error while running NVT equlibration   Deep Bhattacharya
• [gmx-users] Broken links on Gromacs Errors website   Peter Vanya
  • [gmx-users] Broken links on Gromacs Errors website   Justin Lemkul
• [gmx-users] FEL - Invitation to view   Sun Iba (via Google Drive)
• [gmx-users] Free energy landscpae   Sun Iba
• [gmx-users] Very high energies after energy minimization   Deep Bhattacharya
  • [gmx-users] Very high energies after energy minimization   Evan Lowry
    • [gmx-users] Very high energies after energy minimization   Deep Bhattacharya
      • [gmx-users] Very high energies after energy minimization   Justin Lemkul
      • [gmx-users] Very high energies after energy minimization   Deep Bhattacharya
      • [gmx-users] Very high energies after energy minimization   Justin Lemkul
• [gmx-users] combining two trajectory files with different number of particles,   Aliasghar Alizadeh-Mojarad
  • [gmx-users] combining two trajectory files with different number of particles,   Justin Lemkul
  • [gmx-users] combining two trajectory files with different number of particles,   Aliasghar Alizadeh-Mojarad
• [gmx-users] Magic number error in XTC file   GAYATHRI S
  • [gmx-users] Magic number error in XTC file   Tsjerk Wassenaar
    • [gmx-users] Magic number error in XTC file   GAYATHRI S
• [gmx-users] using only one socket   Andrei Neamtu
  • [gmx-users] using only one socket   Szilárd Páll
    • [gmx-users] using only one socket   Andrei Neamtu
• [gmx-users] Inverse CG MARTINI trajectory   shivangi nangia
  • [gmx-users] Inverse CG MARTINI trajectory   XAvier Periole
• [gmx-users] viscosity   pari lotfi
• [gmx-users] Compilation problems after installing Gromacs 5.1.2 on Ubuntu 14.0   Martha Herreira
  • [gmx-users] Compilation problems after installing Gromacs 5.1.2 on Ubuntu 14.0   Mark Abraham
• [gmx-users] Inverse CG MARTINI trajectory   shivangi nangia
• [gmx-users] Error from re-running the trajs   Hongbin Wan
  • [gmx-users] Error from re-running the trajs   Mark Abraham
    • [gmx-users] Error from re-running the trajs   Hongbin Wan
• [gmx-users] The md-vv integrator and the choice of cutoffs   Miguel Caro
  • [gmx-users] The md-vv integrator and the choice of cutoffs   Mark Abraham
    • [gmx-users] The md-vv integrator and the choice of cutoffs   Miguel Caro
      • [gmx-users] The md-vv integrator and the choice of cutoffs   Szilárd Páll
• [gmx-users] position restraints   Irem Altan
  • [gmx-users] position restraints   Mark Abraham
• [gmx-users] g_cluster or g_clustsize   Seera Suryanarayana
  • [gmx-users] g_cluster or g_clustsize   Justin Lemkul
• [gmx-users] Preparing 30% TFE/Water simulation   Sanket Ghawali
  • [gmx-users] Preparing 30% TFE/Water simulation   Tsjerk Wassenaar
• [gmx-users] ERROR MESSAGE DURING MINIMIZATION   Omamuyovwi Akemu
• [gmx-users] ERROR MESSAGE DURING MINIMIZATION   Nikhil Maroli
• [gmx-users] ERROR MESSAGE DURING MINIMIZATION   Omamuyovwi Akemu
  • [gmx-users] ERROR MESSAGE DURING MINIMIZATION   Justin Lemkul
• [gmx-users] Radial Distribution Function of DPPC Bilayer   Nidhin Thomas
  • [gmx-users] Radial Distribution Function of DPPC Bilayer   Justin Lemkul
• [gmx-users] gromacs.org_gmx-users Digest, Vol 147, Issue 178   Nidhin Thomas
• [gmx-users] Registering on the website.   Begay, Shanadeen
• [gmx-users] Sigma and epsilon parameters for water and graphene atoms   soumadwip ghosh
  • [gmx-users] Sigma and epsilon parameters for water and graphene atoms   Mark Abraham
• [gmx-users] gromacs electrostatic energy   王珍
  • [gmx-users] gromacs electrostatic energy   David van der Spoel
• [gmx-users] Sigma and epsilon parameters for water and graphene atoms   soumadwip ghosh
  • [gmx-users] Sigma and epsilon parameters for water and graphene atoms   Justin Lemkul
  • [gmx-users] Sigma and epsilon parameters for water and graphene atoms   Mark Abraham
• [gmx-users] advise   ezequiel murina

Last message date: Sun Jul 31 19:54:34 CEST 2016
Archived on: Sun Jul 31 19:54:35 CEST 2016

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