March 2018 Archives by subject

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Starting: Thu Mar 1 08:25:30 CET 2018
Ending: Sat Mar 31 13:55:06 CEST 2018
Messages: 593

[gmx-users] 'constraints' directive and water Alex
[gmx-users] 'constraints' directive and water Justin Lemkul
[gmx-users] 'constraints' directive and water Alex
[gmx-users] 'constraints' directive and water Justin Lemkul
[gmx-users] 'constraints' directive and water Alex
[gmx-users] 'constraints' directive and water Alex
[gmx-users] 'constraints' directive and water Justin Lemkul
[gmx-users] 'constraints' directive and water Alex
[gmx-users] 'constraints' directive and water Justin Lemkul
[gmx-users] 'constraints' directive and water Mark Abraham
[gmx-users] (no subject) Kingsley Theras Primus Dass .
[gmx-users] -rtpo option for pdb2gmx Robert König
[gmx-users] -rtpo option for pdb2gmx Robert König
[gmx-users] -rtpo option for pdb2gmx Justin Lemkul
[gmx-users] -sep option Mansoureh Shahbazi
[gmx-users] -sep option Justin Lemkul
[gmx-users] -sep option Mansoureh Shahbazi
[gmx-users] -sep option Justin Lemkul
[gmx-users] 2018 installation make check errors, probably CUDA related Tresadern, Gary [RNDBE]
[gmx-users] 2018 installation make check errors, probably CUDA related Tresadern, Gary [RNDBE]
[gmx-users] 2018 installation make check errors, probably CUDA related Tresadern, Gary [RNDBE]
[gmx-users] 2018 installation make check errors, probably CUDA related Mark Abraham
[gmx-users] 2018 installation make check errors, probably CUDA related Tresadern, Gary [RNDBE]
[gmx-users] 2018 installation make check errors, probably CUDA related Tresadern, Gary [RNDBE]
[gmx-users] 2018 installation make check errors, probably CUDA related Tresadern, Gary [RNDBE]
[gmx-users] 2018 installation make check errors, probably CUDA related Szilárd Páll
[gmx-users] 2018 installation make check errors, probably CUDA related Szilárd Páll
[gmx-users] 2018 installation make check errors, probably CUDA related Tresadern, Gary [RNDBE]
[gmx-users] 2018 installation make check errors, probably CUDA related Szilárd Páll
[gmx-users] 2018: large performance variations Michael Brunsteiner
[gmx-users] 2018: large performance variations Szilárd Páll
[gmx-users] 2018: large performance variations Szilárd Páll
[gmx-users] 2018: large performance variations Szilárd Páll
[gmx-users] Additional Ph.D. and Post-doc positions in MD simulations of enzymes Jan Brezovsky
[gmx-users] asking guidance Mansoureh Shahbazi
[gmx-users] atom naming needs to be considered. neelam wafa
[gmx-users] atom naming needs to be considered. Justin Lemkul
[gmx-users] atom naming needs to be considered. neelam wafa
[gmx-users] atom naming needs to be considered. neelam wafa
[gmx-users] atom naming needs to be considered. Mark Abraham
[gmx-users] atom naming needs to be considered. neelam wafa
[gmx-users] Atoms in radius of X nm (linking atoms in selection by AND not OR) Marc Hoemberger
[gmx-users] Atoms in radius of X nm (linking atoms in selection by AND not OR) Mark Abraham
[gmx-users] Atoms in radius of X nm (linking atoms in selection by AND not OR) Marc Hoemberger
[gmx-users] Atoms in radius of X nm (linking atoms in selection by AND not OR) Marc Hoemberger
[gmx-users] Atoms in radius of X nm (linking atoms in selection by AND not OR) Marc Hoemberger
[gmx-users] Atoms in radius of X nm (linking atoms in selection by AND not OR) Marc Hoemberger
[gmx-users] bond sequence and improper angles Andrea Spitaleri
[gmx-users] bond sequence and improper angles Justin Lemkul
[gmx-users] Box shape changing from rectangle to parallelogram at NVT Marlon Sidore
[gmx-users] Calculation of potential of mean force between sodium and chloride ion pair in water using replica exchange umbrella sampling in gromacs Mayank Dixit
[gmx-users] Calculation of potential of mean force between sodium and chloride ion pair in water using replica exchange umbrella sampling in gromacs Viveca Lindahl
[gmx-users] Calculation of potential of mean force between sodium and chloride ion pair in water using replica exchange umbrella sampling in gromacs Marc Hoemberger
[gmx-users] Calculation of potential of mean force between sodium and chloride ion pair in water using replica exchange umbrella sampling in gromacs Erik Marklund
[gmx-users] Cavity analysis of Protein Bhupendra Dandekar
[gmx-users] Cavity analysis of Protein Bhupendra Dandekar
[gmx-users] Cluster analysis on molecules Pandya, Akash
[gmx-users] CMAP entries for D-residues with GROMACS ABEL Stephane
[gmx-users] CMAP entries for D-residues with GROMACS Justin Lemkul
[gmx-users] CMAP entries for D-residues with GROMACS (Justin Lemkul) ABEL Stephane
[gmx-users] Comm-mode Amin Rouy
[gmx-users] Comm-mode Justin Lemkul
[gmx-users] Comm-mode Amin Rouy
[gmx-users] Comm-mode Justin Lemkul
[gmx-users] Comm-mode Amin Rouy
[gmx-users] Comm-mode Amin Rouy
[gmx-users] Comm-mode Mark Abraham
[gmx-users] Comm-mode Amin Rouy
[gmx-users] Comm-mode Mark Abraham
[gmx-users] Comm-mode Justin Lemkul
[gmx-users] Comm-mode Amin Rouy
[gmx-users] Comm-mode Justin Lemkul
[gmx-users] Comm-mode Amin Rouy
[gmx-users] computation/memory modifications Mahmood Naderan
[gmx-users] computation/memory modifications Justin Lemkul
[gmx-users] computation/memory modifications Mahmood Naderan
[gmx-users] computation/memory modifications Justin Lemkul
[gmx-users] computation/memory modifications Mahmood Naderan
[gmx-users] computation/memory modifications Justin Lemkul
[gmx-users] Confusions about rlist>=rcoulomb and rlist>=rvdw in the mdp options in Gromacs 2016 (or 2018) user guide?? huolei peng
[gmx-users] Confusions about rlist>=rcoulomb and rlist>=rvdw in the mdp options in Gromacs 2016 (or 2018) user guide?? Szilárd Páll
[gmx-users] Confusions about rlist>=rcoulomb and rlist>=rvdw in the mdp options in Gromacs 2016 (or 2018) user guide?? Mark Abraham
[gmx-users] Converting pdb from CHARMM-GUI with pdb2gmx Lewis Martin
[gmx-users] Converting pdb from CHARMM-GUI with pdb2gmx Justin Lemkul
[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 Mahmood Naderan
[gmx-users] cpu/gpu utilization Magnus Lundborg
[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] Creating Forcefield without ffbonded.itp Momin Ahmad
[gmx-users] Creating Forcefield without ffbonded.itp Smith, Micholas D.
[gmx-users] creating topology for ligand neelam wafa
[gmx-users] creating topology for ligand neelam wafa
[gmx-users] creating topology for ligand Justin Lemkul
[gmx-users] creating topology for ligand neelam wafa
[gmx-users] creating topology for ligand Justin Lemkul
[gmx-users] creating topology for ligand neelam wafa
[gmx-users] crystal lattice topology generation Bala subramanian
[gmx-users] crystal lattice topology generation Alex
[gmx-users] cudaMallocHost filed: unknown error Christopher Neale
[gmx-users] cudaMallocHost filed: unknown error Mark Abraham
[gmx-users] cudaMallocHost filed: unknown error Szilárd Páll
[gmx-users] Decrease position restraints force constant on the fly Zheng Ruan
[gmx-users] Decrease position restraints force constant on the fly Dawid das
[gmx-users] Decrease position restraints force constant on the fly Dawid das
[gmx-users] Decrease position restraints force constant on the fly Justin Lemkul
[gmx-users] deformation in carbon nanotube structure kordzadeh at aut.ac.ir
[gmx-users] deformation in carbon nanotube structure Alex
[gmx-users] deformation in structure of carbon nanotube kordzadeh at aut.ac.ir
[gmx-users] Different results from gmx rms Dawid das
[gmx-users] Different results from gmx rms Mark Abraham
[gmx-users] Different results from gmx rms Mark Abraham
[gmx-users] Different results from gmx rms Dawid das
[gmx-users] Different results from gmx rms Justin Lemkul
[gmx-users] Different results from gmx rms Dawid das
[gmx-users] Different results from gmx rms Mark Abraham
[gmx-users] Different results from gmx rms Dawid das
[gmx-users] dipole moment for one residue of the whole protein Neda Rafiee
[gmx-users] dipole moment for one residue of the whole protein Justin Lemkul
[gmx-users] Dose gpu support on flatbottom restraint Bhupendra Dandekar
[gmx-users] Dose gpu support on flatbottom restraint Kevin Boyd
[gmx-users] Doubt in specifying combination rule Apramita Chand
[gmx-users] Doubt in specifying combination rule Mark Abraham
[gmx-users] DPPG/Slipid m g
[gmx-users] Easiest way to calculate the POTENTIAL ENERGY of a single isolated chain in GROMACS sanjeet kumar singh ch16d012
[gmx-users] Easiest way to calculate the POTENTIAL ENERGY of a single isolated chain in GROMACS Justin Lemkul
[gmx-users] Energy minimization with Walls John Adams
[gmx-users] error in grompp step Upendra N
[gmx-users] error in grompp step Upendra N
[gmx-users] error in grompp step Justin Lemkul
[gmx-users] Error in grompp step Upendra N
[gmx-users] error in grompp step Upendra N
[gmx-users] error in grompp step Mark Abraham
[gmx-users] error in grompp step Upendra N
[gmx-users] error in implicit MD Vishwambhar Bhandare
[gmx-users] error in implicit MD Justin Lemkul
[gmx-users] Error while Installing GROMACS 2018 on Dell EMC T640(Xeon Gold 6152) with Tesla K880 GPU (RHEL 7.3) 신동규
[gmx-users] Error while Installing GROMACS 2018 on Dell EMC T640(Xeon Gold 6152) with Tesla K880 GPU (RHEL 7.3) Mark Abraham
[gmx-users] Error while Installing GROMACS 2018 on Dell EMC T640(Xeon Gold 6152) with Tesla K880 GPU (RHEL 7.3) Mark Abraham
[gmx-users] Error while Installing GROMACS 2018 on Dell EMC T640(Xeon Gold 6152) with Tesla K880 GPU (RHEL 7.3) 신동규
[gmx-users] Error with CHARMM36 force field laurenmr
[gmx-users] Error with CHARMM36 force field Mark Abraham
[gmx-users] Error with CHARMM36 force field Mark Abraham
[gmx-users] Error with CHARMM36 force field laurenmr
[gmx-users] Error with CHARMM36 force field laurenmr
[gmx-users] Error with CHARMM36 force field Mark Abraham
[gmx-users] Error with CHARMM36 force field laurenmr
[gmx-users] Error with CHARMM36 force field laurenmr
[gmx-users] Error with CHARMM36 force field Justin Lemkul
[gmx-users] Error with CHARMM36 force field laurenmr
[gmx-users] Excessive and gradually increasing memory usage with OpenCL Mark Abraham
[gmx-users] Excessive and gradually increasing memory usage with OpenCL Szilárd Páll
[gmx-users] Excessive and gradually increasing memory usage with OpenCL Albert Mao
[gmx-users] Excessive and gradually increasing memory usage with OpenCL Mark Abraham
[gmx-users] Excessive and gradually increasing memory usage with OpenCL Albert Mao
[gmx-users] Force displacement curve in SMD simulation Parthiban Marimuthu
[gmx-users] Force displacement curve in SMD simulation Joe Jordan
[gmx-users] Force displacement curve in SMD simulation Parthiban Marimuthu
[gmx-users] Force displacement curve in SMD simulation Justin Lemkul
[gmx-users] free energy calculator asaffarhi at post.tau.ac.il
[gmx-users] free energy calculator asaffarhi at post.tau.ac.il
[gmx-users] Free energy of VDW transformation from state A to State B deepak bapat
[gmx-users] Free energy perturbation for larger molecule - big Coulomb solvation energies Krzysztof Makuch
[gmx-users] Free Energy solvation generate multiple dhdl.xvg output files Javier Luque Di Salvo
[gmx-users] Free Energy solvation generate multiple dhdl.xvg output files Javier Luque Di Salvo
[gmx-users] Free Energy solvation generate multiple dhdl.xvg output files Wes Barnett
[gmx-users] Fw: -sep option Mansoureh Shahbazi
[gmx-users] Fw: asking guidance Mansoureh Shahbazi
[gmx-users] Fw: asking guidance Smith, Micholas D.
[gmx-users] Fw: Geometry Optimization for Metal organic Frame works Nagasree Garapati
[gmx-users] Fw: Geometry Optimization for Metal organic Frame works Momin Ahmad
[gmx-users] Generate unit cell ali akgün
[gmx-users] Geometry Optimization for Metal organic Frame works Nagasree Garapati
[gmx-users] Geometry Optimization for Metal organic Frame works Smith, Micholas D.
[gmx-users] Geometry Optimization for Metal organic Frame works Smith, Micholas D.
[gmx-users] Geometry Optimization for Metal organic Frame works Smith, Micholas D.
[gmx-users] Gibbs free energy dina dusti
[gmx-users] Gibbs free energy dina dusti
[gmx-users] Gibbs free energy dina dusti
[gmx-users] Gibbs free energy David van der Spoel
[gmx-users] Gibbs free energy dina dusti
[gmx-users] gibbs' free energy tutorial: help with write_mdp.pl Raag Saluja
[gmx-users] gibbs' free energy tutorial: help with write_mdp.pl Justin Lemkul
[gmx-users] GMX 2018 and 'distance' pull Alex
[gmx-users] GMX 2018 and 'distance' pull Viveca Lindahl
[gmx-users] GMX 2018 and 'distance' pull Justin Lemkul
[gmx-users] GMX 2018 and 'distance' pull Justin Lemkul
[gmx-users] GMX 2018 and 'distance' pull Alex
[gmx-users] GMX 2018 and 'distance' pull Justin Lemkul
[gmx-users] GMX 2018 and 'distance' pull Alex
[gmx-users] GMX 2018 and 'distance' pull Justin Lemkul
[gmx-users] GMX 2018 and 'distance' pull Alex
[gmx-users] GMX 2018 and 'distance' pull Justin Lemkul
[gmx-users] GMX 2018 and 'distance' pull Alex
[gmx-users] gmx check precision jt555
[gmx-users] gmx check precision Justin Lemkul
[gmx-users] gmx mindist error João Henriques
[gmx-users] gmx mindist error João Henriques
[gmx-users] gmx mindist error Justin Lemkul
[gmx-users] gmx mindist error João Henriques
[gmx-users] gmx mindist error Mark Abraham
[gmx-users] gmx mindist error João Henriques
[gmx-users] gmx mindist error Mark Abraham
[gmx-users] gmx mindist error Mark Abraham
[gmx-users] gmx mindist error João Henriques
[gmx-users] gmx mindist error João M. Damas
[gmx-users] gmx potential Shreyas Kaptan
[gmx-users] gmx potential Alex
[gmx-users] gmx potential Alex
[gmx-users] gmx potential Shreyas Kaptan
[gmx-users] gmx potential Alex
[gmx-users] gmx potential Shreyas Kaptan
[gmx-users] gmx potential Alex
[gmx-users] gmx potential Shreyas Kaptan
[gmx-users] gmx potential Alex
[gmx-users] gmx potential calculation with one sodium ion at the center of box 이연경
[gmx-users] gmx wham Alex
[gmx-users] gmx wham Justin Lemkul
[gmx-users] gmx wham Alex
[gmx-users] gmx wham Justin Lemkul
[gmx-users] gmx wham Alex
[gmx-users] gmx wham Justin Lemkul
[gmx-users] gmx wham Alex
[gmx-users] gmx, threads, pinoffset and stride Michael Brunsteiner
[gmx-users] Graphene sheet topology Mostafa Fakhraee
[gmx-users] Graphene sheet topology Alex
[gmx-users] gromacs 2018.1 installation Jo
[gmx-users] gromacs 2018.1 installation Mark Abraham
[gmx-users] gromacs 2018.1 installation Jo
[gmx-users] GROMACS 2018.1 patch release available Mark Abraham
[gmx-users] GROMACS 5.1.4 and dssp 2.2.1 Simon Kit Sang Chu
[gmx-users] GROMACS 5.1.4 and dssp 2.2.1 João Henriques
[gmx-users] GROMACS 5.1.4 and dssp 2.2.1 João Henriques
[gmx-users] GROMACS 5.1.4 and dssp 2.2.1 Simon Kit Sang Chu
[gmx-users] GROMACS 5.1.4 and dssp 2.2.1 João Henriques
[gmx-users] GROMACS 5.1.4 and dssp 2.2.1 Mark Abraham
[gmx-users] GROMACS 5.1.4 and dssp 2.2.1 Simon Kit Sang Chu
[gmx-users] GROMACS 5.1.4 and dssp 2.2.1 Joe Jordan
[gmx-users] GROMACS 5.1.4 and dssp 2.2.1 Simon Kit Sang Chu
[gmx-users] GROMACS 5.1.4 and dssp 2.2.1 Mateusz Bieniek
[gmx-users] GROMACS 5.1.4 and dssp 2.2.1 João Henriques
[gmx-users] GROMACS mpirun with extremely high load imbalance in output (vol 0.43! imb F 15- 53%) Marc Hoemberger
[gmx-users] GROMACS mpirun with extremely high load imbalance in output (vol 0.43! imb F 15- 53%) 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 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 Marc Hoemberger
[gmx-users] Gromacs Tutorial by Justin Faezeh Pousaneh
[gmx-users] Gromacs Tutorial by Justin Justin Lemkul
[gmx-users] Gromacs Tutorial by Justin Faezeh Pousaneh
[gmx-users] Gromacs Tutorial by Justin Faezeh Pousaneh
[gmx-users] Gromacs Tutorial by Justin Justin Lemkul
[gmx-users] gromacs.org_gmx-users Digest, Vol 167, Issue 53 Jo
[gmx-users] gromacs.org_gmx-users Digest, Vol 167, Issue 53 Mark Abraham
[gmx-users] gromacs.org_gmx-users Digest, Vol 167, Issue 73 Esra kaçar
[gmx-users] gromacs.org_gmx-users Digest, Vol 167, Issue 73 Joe Jordan
[gmx-users] Hamiltonian replica exchange in gromacs 4.6.7 Carlo Martinotti
[gmx-users] Hamiltonian replica exchange in gromacs 4.6.7 Mark Abraham
[gmx-users] Help with interpreting message for fatal error Viveca Lindahl
[gmx-users] Help with interpreting message for fatal error Gregory Poon
[gmx-users] Help with interpreting message for fatal error Viveca Lindahl
[gmx-users] Help with interpreting message for fatal error Justin Lemkul
[gmx-users] Help with interpreting message for fatal error Gregory Poon
[gmx-users] Help with interpreting message for fatal error Viveca Lindahl
[gmx-users] Help with interpreting message for fatal error Justin Lemkul
[gmx-users] Help with interpreting message for fatal error Viveca Lindahl
[gmx-users] Help with interpreting message for fatal error Viveca Lindahl
[gmx-users] How to define ligand / metal atoms in gbsa.itp file of a force field for implicit MD?? Vishwambhar Bhandare
[gmx-users] How to define ligand / metal atoms in gbsa.itp file of a force field for implicit MD?? Mark Abraham
[gmx-users] How to define ligand / metal atoms in gbsa.itp file of a force field for implicit MD?? Mark Abraham
[gmx-users] How to understand compressed-x-precision? Dawid das
[gmx-users] How to understand compressed-x-precision? Mark Abraham
[gmx-users] How to understand compressed-x-precision? Dawid das
[gmx-users] how to use fastpca? Seera Suryanarayana
[gmx-users] Input GRO file for a calcite crystal slab (meant for use in adsorption study) Anuradha Bhat
[gmx-users] installation error ali akgün
[gmx-users] installation error Mark Abraham
[gmx-users] Installation error ali akgün
[gmx-users] Installation error Mark Abraham
[gmx-users] Installation error ali akgün
[gmx-users] Installation error Mark Abraham
[gmx-users] Installing gmx_mpi Alex
[gmx-users] Installing gmx_mpi Mark Abraham
[gmx-users] Installing gmx_mpi Alex
[gmx-users] Installing gmx_mpi Mark Abraham
[gmx-users] Installing gmx_mpi Alex
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Debdas Dhabal
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Mark Abraham
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Debdas Dhabal
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Debdas Dhabal
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Debdas Dhabal
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Mark Abraham
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Mark Abraham
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Debdas Dhabal
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Debdas Dhabal
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Debdas Dhabal
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Mark Abraham
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Mark Abraham
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Shaun Tung
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Debdas Dhabal
[gmx-users] Is it possible to use both Gromacs pre-defined potential as well as tabulated potential simultaneously ? Debdas Dhabal
[gmx-users] long simulation in batch roli.singh at aol.com
[gmx-users] Long Simulations in Batch GMX 2018 R
[gmx-users] Managing long simulations GMX 2018 R
[gmx-users] mdp options for Amber99sb-ildn Saleheh Heidari
[gmx-users] mdrun on single node with GPU Myunggi Yi
[gmx-users] mdrun on single node with GPU Szilárd Páll
[gmx-users] Mentioning LJ Cutoff in mdp file Tushar Ranjan Moharana
[gmx-users] Mentioning LJ Cutoff in mdp file Mark Abraham
[gmx-users] Mentioning LJ Cutoff in mdp file Mark Abraham
[gmx-users] metal surface Amin Rouy
[gmx-users] Minimal PCI Bandwidth for Gromacs and Infiniband? Daniel Bauer
[gmx-users] Minimal PCI Bandwidth for Gromacs and Infiniband? Simon Kit Sang Chu
[gmx-users] Minimal PCI Bandwidth for Gromacs and Infiniband? Mark Abraham
[gmx-users] Minimal PCI Bandwidth for Gromacs and Infiniband? Szilárd Páll
[gmx-users] Minimal PCI Bandwidth for Gromacs and Infiniband? Szilárd Páll
[gmx-users] Missing dihedral parameter (CTD1 C NH1 CT1) for D-AA bonded to L-AA ABEL Stephane
[gmx-users] Missing dihedral parameter (CTD1 C NH1 CT1) for D-AA bonded to L-AA Justin Lemkul
[gmx-users] Missing dihedral parameter (CTD1 C NH1 CT1) for D-AA bonded to L-AA ABEL Stephane
[gmx-users] Normal-mode analysis in Gromacs Kevin C Chan
[gmx-users] Normal-mode analysis in Gromacs David van der Spoel
[gmx-users] Normal-mode analysis in Gromacs Kevin C Chan
[gmx-users] NPT equilibration failing at high temperature brataraj ghosh
[gmx-users] NPT equilibration failing at high temperature Joe Jordan
[gmx-users] NPT equilibration failing at high temperature Justin Lemkul
[gmx-users] Number of Xeon cores per GTX 1080Ti Jochen Hub
[gmx-users] Number of Xeon cores per GTX 1080Ti Mark Abraham
[gmx-users] Number of Xeon cores per GTX 1080Ti Szilárd Páll
[gmx-users] nve energy conservation Jo
[gmx-users] nve energy conservation Mark Abraham
[gmx-users] nve energy conservation Jo
[gmx-users] nve energy conservation Mark Abraham
[gmx-users] nve energy conservation Jo
[gmx-users] nve energy conservation Jo
[gmx-users] nve energy conservation Justin Lemkul
[gmx-users] nve energy conservation Stéphane Téletchéa
[gmx-users] nve energy conservation Mark Abraham
[gmx-users] nve energy conservation Jo
[gmx-users] nve energy conservation Mark Abraham
[gmx-users] nve simulation Jo
[gmx-users] nve simulation Mark Abraham
[gmx-users] OPLS-AA parameters for dimethylsiloxane Alex
[gmx-users] parallelization Amin Rouy
[gmx-users] parallelization Justin Lemkul
[gmx-users] parallelization Amin Rouy
[gmx-users] parallelization Mark Abraham
[gmx-users] parallelization Amin Rouy
[gmx-users] Parameters in top Dawid das
[gmx-users] Parameters in top Joe Jordan
[gmx-users] Parameters in top Mark Abraham
[gmx-users] Parameters in top Mark Abraham
[gmx-users] Parmbsc1 force-field Dan Gil
[gmx-users] Parmbsc1 force-field Dan Gil
[gmx-users] Parmbsc1 force-field Mark Abraham
[gmx-users] Parmbsc1 force-field Dan Gil
[gmx-users] Parmbsc1 force-field Viveca Lindahl
[gmx-users] Parmbsc1 force-field Viveca Lindahl
[gmx-users] Parmbsc1 force-field Dan Gil
[gmx-users] Parmbsc1 force-field Dan Gil
[gmx-users] Parmbsc1 force-field Viveca Lindahl
[gmx-users] Parmbsc1 force-field Dan Gil
[gmx-users] Parmbsc1 force-field Dan Gil
[gmx-users] pause a run? MD
[gmx-users] pause a run? Smith, Micholas D.
[gmx-users] pause a run? MD
[gmx-users] pause a run? MD
[gmx-users] pause a run? Justin Lemkul
[gmx-users] pause a run? Smith, Micholas D.
[gmx-users] pause a run? MD
[gmx-users] PBC problems related to comm-grps in membrane simulation? D. Meral
[gmx-users] pdb2gmx with CHARMM-GUI output Lewis J Martin
[gmx-users] Performance Myunggi Yi
[gmx-users] Performance Szilárd Páll
[gmx-users] Performance Myunggi Yi
[gmx-users] Performance Mark Abraham
[gmx-users] Performance Myunggi Yi
[gmx-users] Performance Myunggi Yi
[gmx-users] Performance Szilárd Páll
[gmx-users] Performance Myunggi Yi
[gmx-users] Performance Myunggi Yi
[gmx-users] Periodicity in umbrella sampling Matteo Busato
[gmx-users] Poisson equation, Hydrodynamic interaction Amin Rouy
[gmx-users] Poisson equation, Hydrodynamic interaction Amin Rouy
[gmx-users] Poisson equation, Hydrodynamic interaction Amin Rouy
[gmx-users] Poisson equation, Hydrodynamic interaction Mark Abraham
[gmx-users] Poisson equation, Hydrodynamic interaction Alex
[gmx-users] Poisson equation, Hydrodynamic interaction David van der Spoel
[gmx-users] Poisson equation, Hydrodynamic interaction Amin Rouy
[gmx-users] Poisson equation, Hydrodynamic interaction Alex
[gmx-users] Poisson equation, Hydrodynamic interaction David van der Spoel
[gmx-users] Poisson equation, Hydrodynamic interaction Amin Rouy
[gmx-users] Position restraints do not work with steepest descent Justin Lemkul
[gmx-users] Position restraints do not work with steepest descent Dawid das
[gmx-users] Possible to extract gro file from a tpr? Viveca Lindahl
[gmx-users] Possible to extract gro file from a tpr? Gregory Man Kai Poon
[gmx-users] Possible to extract gro file from a tpr? Justin Lemkul
[gmx-users] Possible to extract gro file from a tpr? Alex
[gmx-users] Possible to extract gro file from a tpr? Mark Abraham
[gmx-users] Possible to use SETTLE for non-water molecules or switch off LINCS/SHAKE? Douwe Pollmann
[gmx-users] Possible to use SETTLE for non-water molecules or switch off LINCS/SHAKE? Mark Abraham
[gmx-users] Possible to use SETTLE for non-water molecules or switch off LINCS/SHAKE? Douwe Pollmann
[gmx-users] Possible to use SETTLE for non-water molecules or switch off LINCS/SHAKE? Mark Abraham
[gmx-users] Possible to use SETTLE for non-water molecules or switch off LINCS/SHAKE? Douwe Pollmann
[gmx-users] Potential energy Alex
[gmx-users] Potential energy Justin Lemkul
[gmx-users] Potential energy Alex
[gmx-users] Potential energy Justin Lemkul
[gmx-users] Precision about the "-surf" option in rdf calculation (gromacs 5.1.4) Ambroise De Izarra
[gmx-users] Pressure using solvation shell Justin Lemkul
[gmx-users] Problem when installing gromacs 5.1.4 on linux fang yuan
[gmx-users] Problem when installing gromacs 5.1.4 on linux Szilárd Páll
[gmx-users] problem with inflategro kordzadeh at aut.ac.ir
[gmx-users] problem with inflategro kordzadeh at aut.ac.ir
[gmx-users] problem with inflategro Justin Lemkul
[gmx-users] problem with inflategro kordzadeh at aut.ac.ir
[gmx-users] problem with inflategro Justin Lemkul
[gmx-users] Problems in putting restraints during free energy perturbation calculations Searle Duay
[gmx-users] Problems in putting restraints during free energy perturbation calculations Mark Abraham
[gmx-users] Problems in putting restraints during free energy perturbation calculations Mark Abraham
[gmx-users] Problems in putting restraints during free energy perturbation calculations Searle Duay
[gmx-users] Problems in putting restraints during free energy perturbation calculations (cont) Searle Duay
[gmx-users] problems with the output of pullx Alfredo E. Cardenas
[gmx-users] QM/MM optimization in gromacs/gaussian nikolaev at spbau.ru
[gmx-users] QM/MM optimization in gromacs/gaussian Groenhof, Gerrit
[gmx-users] QM/MM optimization in gromacs/gaussian nikolaev at spbau.ru
[gmx-users] QM/MM optimization in gromacs/gaussian (nikolaev at spbau.ru) Groenhof, Gerrit
[gmx-users] QM/MM optimization in gromacs/gaussian (nikolaev at spbau.ru) Groenhof, Gerrit
[gmx-users] QM/MM optimization in gromacs/gaussian (nikolaev at spbau.ru) nikolaev at spbau.ru
[gmx-users] QMMM with GROMACS and DFTB3 S M Bargeen Turzo
[gmx-users] QMMM with GROMACS and DFTB3 dgfd dgdfg
[gmx-users] QMMM with GROMACS and DFTB3 S M Bargeen Turzo
[gmx-users] QMMM with GROMACS and DFTB3 dgfd dgdfg
[gmx-users] QMMM with GROMACS and DFTB3 dgfd dgdfg
[gmx-users] question s.ghasemlou
[gmx-users] question s.ghasemlou
[gmx-users] question Dallas Warren
[gmx-users] RDF brads Alex
[gmx-users] RDF brads Joe Jordan
[gmx-users] rdf calculation for wormlike micelles Esra Kaçar
[gmx-users] rdf calculation for wormlike micelles Joe Jordan
[gmx-users] rdf calculation for wormlike micelles Esra Kaçar
[gmx-users] rdf calculation for wormlike micelles Joe Jordan
[gmx-users] rdf calculation for wormlike micelles Esra kaçar
[gmx-users] Reg. mdrun error: not all ion group molecules consist of 3 atoms "가디 장데부 고라크스나트"
[gmx-users] Reg. mdrun error: not all ion group molecules consist of 3 atoms "가디 장데부 고라크스나트"
[gmx-users] Reg. mdrun error: not all ion group molecules consist of 3 atoms Kutzner, Carsten
[gmx-users] regarding adaptive molecular dynamics simulation Huda Zaqir
[gmx-users] Regarding calculation of Hydrogen-Bond Dilip H N
[gmx-users] Regarding calculation of Hydrogen-Bond Erik Marklund
[gmx-users] Regarding calculation of Hydrogen-Bond Dilip H N
[gmx-users] Regarding calculation of Hydrogen-Bond Erik Marklund
[gmx-users] Regarding calculation of Hydrogen-Bond Jeremy T First
[gmx-users] Regarding calculation of Hydrogen-Bond Erik Marklund
[gmx-users] Regarding calculation of Hydrogen-Bond Dilip H N
[gmx-users] Regarding calculation of Hydrogen-Bond Joe Jordan
[gmx-users] Regarding calculation of Hydrogen-Bond Justin Lemkul
[gmx-users] Regarding combination rules in gromos53a6 ff Apramita Chand
[gmx-users] Regarding combination rules in gromos53a6 ff Apramita Chand
[gmx-users] Regarding minimum size Chhavi Yadav
[gmx-users] Regarding minimum size Justin Lemkul
[gmx-users] Regarding minimum size Chhavi Yadav
[gmx-users] Regarding minimum size Srinivasa Ramisetti
[gmx-users] Regarding minimum size Justin Lemkul
[gmx-users] Regarding minimum size Chhavi Yadav
[gmx-users] Regarding minimum size Justin Lemkul
[gmx-users] Regarding minimum size Mark Abraham
[gmx-users] Regarding minimum size Chhavi Yadav
[gmx-users] Regarding minimum size Mark Abraham
[gmx-users] Regarding minimum size Chhavi Yadav
[gmx-users] Regarding minimum size Chhavi Yadav
[gmx-users] Regarding minimum size Mark Abraham
[gmx-users] Regarding minimum size Chhavi Yadav
[gmx-users] Regarding minimum size Mark Abraham
[gmx-users] Regarding minimum size Chhavi Yadav
[gmx-users] Regarding minimum size Chhavi Yadav
[gmx-users] Regarding minimum size Mark Abraham
[gmx-users] Regarding minimum size Mark Abraham
[gmx-users] Regarding time steps for calculation of Hydrogen Bond Dynamics Joe Jordan
[gmx-users] Regarding time steps for calculation of Hydrogen Bond Dynamics Joe Jordan
[gmx-users] Regarding time steps for calculation of Hydrogen Bond Dynamics Mark Abraham
[gmx-users] Regarding time steps for calculation of Hydrogen Bond Dynamics Mark Abraham
[gmx-users] Regarding time steps for calculation of Hydrogen Bond Dynamics Dilip H N
[gmx-users] Replica Exchange Output control Akshay
[gmx-users] Replica Exchange Output control Viveca Lindahl
[gmx-users] RESTARTING THE CALCULATION Neha Gupta
[gmx-users] RESTARTING THE CALCULATION Mark Abraham
[gmx-users] RESTARTING THE CALCULATION Neha Gupta
[gmx-users] RESTARTING THE CALCULATION Mark Abraham
[gmx-users] RMSD values consideration SHYANTANI MAITI
[gmx-users] RMSD values consideration Ahmed Mashaly
[gmx-users] rvdw and rcoulomb Ahmed Mashaly
[gmx-users] rvdw and rcoulomb Justin Lemkul
[gmx-users] rvdw and rcoulomb Szilárd Páll
[gmx-users] rvdw and rcoulomb Ahmed Mashaly
[gmx-users] rvdw and rcoulomb Justin Lemkul
[gmx-users] rvdw and rcoulomb Ahmed Mashaly
[gmx-users] rvdw and rcoulomb Justin Lemkul
[gmx-users] seeming paradox with gmx wham Alex
[gmx-users] seeming paradox with gmx wham Alex
[gmx-users] seeming paradox with gmx wham Justin Lemkul
[gmx-users] seeming paradox with gmx wham Alex
[gmx-users] seeming paradox with gmx wham Justin Lemkul
[gmx-users] seeming paradox with gmx wham Alex
[gmx-users] seeming paradox with gmx wham Alex
[gmx-users] seeming paradox with gmx wham Justin Lemkul
[gmx-users] seeming paradox with gmx wham Alex
[gmx-users] seeming paradox with gmx wham Justin Lemkul
[gmx-users] seeming paradox with gmx wham Alex
[gmx-users] seeming paradox with gmx wham Justin Lemkul
[gmx-users] seeming paradox with gmx wham Alex
[gmx-users] segmentation fault spss4 at iacs.res.in
[gmx-users] segmentation fault spss4 at iacs.res.in
[gmx-users] segmentation fault Justin Lemkul
[gmx-users] Separate structure from box rose rahmani
[gmx-users] Separate structure from box Wes Barnett
[gmx-users] Simulation of D-Alanine prasun kumar
[gmx-users] Simulation of D-Alanine (prasun kumar) ABEL Stephane
[gmx-users] Solid state barostat dgfd dgdfg
[gmx-users] source code for velocity information 刘杰
[gmx-users] source code for velocity information 刘杰
[gmx-users] source code for velocity information Joe Jordan
[gmx-users] source code for velocity information Viveca Lindahl
[gmx-users] source code for velocity information 刘杰
[gmx-users] source code for velocity information Paul bauer
[gmx-users] ss.xpm file: chain separator location? first residue showing first, or last residue showing first? ZHANG Cheng
[gmx-users] ss.xpm file: first residue showing first, or last residue showing first? ZHANG Cheng
[gmx-users] Stochastic dynamics (sd) Alex
[gmx-users] Strange jumps in box dimensions Igor Ariz
[gmx-users] Strange jumps in box dimensions Justin Lemkul
[gmx-users] stride Michael Brunsteiner
[gmx-users] stride Szilárd Páll
[gmx-users] Structure factor and scattering intensity in gromacs 5.1.4 Joe Jordan
[gmx-users] Structure factor and scattering intensity in gromacs 5.1.4 Rakesh Pant
[gmx-users] Sudden increase in RMSD values for 100ns simulation of protein-protein complex SHYANTANI MAITI
[gmx-users] Sudden increase in RMSD values for 100ns simulation of protein-protein complex Justin Lemkul
[gmx-users] Sudden increase in RMSD values for 100ns simulation of protein-protein complex SHYANTANI MAITI
[gmx-users] Sudden increase in RMSD values for 100ns simulation of protein-protein complex Joe Jordan
[gmx-users] Sudden increase in RMSD values for 100ns simulation of protein-protein complex Justin Lemkul
[gmx-users] Tabulated potential between atoms and virtual sites Thomas Tarenzi
[gmx-users] Test particle insertion change in energy - group cut off scheme Arun Srikanth
[gmx-users] Test particle insertion change in energy - group cut off scheme Mark Abraham
[gmx-users] Test particle insertion change in energy - group cut off scheme Arun Srikanth
[gmx-users] Test particle insertion change in energy - group cut off scheme Mark Abraham
[gmx-users] Test particle insertion change in energy - group cut off scheme Arun Srikanth
[gmx-users] Thermodynamic integration of VDW transformation deepak bapat
[gmx-users] thermostat and barostat Faezeh Pousaneh
[gmx-users] thermostat and barostat Mark Abraham
[gmx-users] Three Regression tests were failed while Installing GROMACS 2018 on Dell EMC T640(Xeon Gold 6152) with Tesla K880 GPU (RHEL 7.4) 신동규
[gmx-users] Three Regression tests were failed while Installing GROMACS 2018 on Dell EMC T640(Xeon Gold 6152) with Tesla K880 GPU (RHEL 7.4) Mark Abraham
[gmx-users] Three Regression tests were failed while Installing GROMACS 2018 on Dell EMC T640(Xeon Gold 6152) with Tesla K880 GPU (RHEL 7.4) 신동규
[gmx-users] Topol file for a bigger system Alex
[gmx-users] Topol file for a bigger system Justin Lemkul
[gmx-users] Topol file for a bigger system Alex
[gmx-users] Topol file for a bigger system Justin Lemkul
[gmx-users] Topolbuild Alex
[gmx-users] Topolbuild Ray, Bruce D
[gmx-users] Typo in dry_martini force field Myunggi Yi
[gmx-users] Umbrella sampling rose rahmani
[gmx-users] Umbrella sampling Justin Lemkul
[gmx-users] Umbrella sampling rose rahmani
[gmx-users] Umbrella sampling Justin Lemkul
[gmx-users] Umbrella Sampling - good histogram but no result in profile Ben Tam
[gmx-users] Umbrella Sampling - good histogram but no result in profile Awasthi, Neha
[gmx-users] Umbrella Sampling - good histogram but no result in profile Ben Tam
[gmx-users] Umbrella Sampling - good histogram but no result in profile Mark Abraham
[gmx-users] Umbrella Sampling - good histogram but no result in profile Rose
[gmx-users] Umbrella Sampling - good histogram but no result in profile Jochen Hub
[gmx-users] Umbrella sampling: window distance - harmonic force constant Hermann, Johannes
[gmx-users] Umbrella sampling: window distance - harmonic force constant Justin Lemkul
[gmx-users] Umbrella sampling: window distance - harmonic force constant Hermann, Johannes
[gmx-users] viscosity calculation using g_energy Jo
[gmx-users] viscosity calculation using Green-Kubo Jo
[gmx-users] Volume of peripheral protein Pallavi Banerjee
[gmx-users] Volume of peripheral protein Justin Lemkul
[gmx-users] What's new in GROMACS 2018? - a BioExcel webinar Rossen Apostolov
[gmx-users] What's new in GROMACS 2018? - a BioExcel webinar Rossen Apostolov
[gmx-users] What's new in GROMACS 2018? - a BioExcel webinar Mark Abraham
[gmx-users] What's new in GROMACS 2018? - a BioExcel webinar Rossen Apostolov
[gmx-users] why "gmx gyrate" could not be supplied with "-tu ns" option? ZHANG Cheng
[gmx-users] why "gmx gyrate" could not be supplied with "-tu ns" option? Justin Lemkul
[gmx-users] Why are the bond and angle energy at the first step of energy minimization not equal 0? Hoa Trinh
[gmx-users] Why are the bond and angle energy at the first step of energy minimization not equal 0? Justin Lemkul
[gmx-users] Why are the bond and angle energy at the first step of energy minimization not equal 0? Hoa Trinh
[gmx-users] write the eigenvectors of a PCA analysis edesantis
[gmx-users] X2top error, Could only find a forcefield type for 0 out of 66 atoms John Adams

Last message date: Sat Mar 31 13:55:06 CEST 2018
Archived on: Sat Mar 31 13:55:07 CEST 2018

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