September 2016 Archives by author

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Starting: Thu Sep 1 05:04:45 CEST 2016
Ending: Fri Sep 30 18:56:22 CEST 2016
Messages: 435

[gmx-users] gromacs 5.1.2 MPI performance yunshi11 .
[gmx-users] Reaction Field approach with GROMACS ABEL Stephane 175950
[gmx-users] g_spatial problem Rubaiyet Abedin
[gmx-users] g_spatial Problem Rubaiyet Abedin
[gmx-users] Three molecules in single topol.top file Mark Abraham
[gmx-users] Reaction Field approach with GROMACS Mark Abraham
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Mark Abraham
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Mark Abraham
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Mark Abraham
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Mark Abraham
[gmx-users] GROMACS 5.1.4 released Mark Abraham
[gmx-users] md5sum for gromacs-5.1.4.tar.gz on website incorrect Mark Abraham
[gmx-users] do_dssp version error Mark Abraham
[gmx-users] Build failure - Gromacs 5.1.4 on Windows 10 64-bit Mark Abraham
[gmx-users] Membrane simulation error Mark Abraham
[gmx-users] gromacs 5.1.2 MPI performance Mark Abraham
[gmx-users] GROMACS 5.1.4 released Mark Abraham
[gmx-users] About extend npt Mark Abraham
[gmx-users] position restrain on a curved surface Mark Abraham
[gmx-users] GROMACS 5.1.4 released Mark Abraham
[gmx-users] anisotropic pressure coupling Mark Abraham
[gmx-users] GROMACS 5.1.4 released Mark Abraham
[gmx-users] saving trajectories at a logarithmic frequency Mark Abraham
[gmx-users] simulation uses only graphics card. None of the processor cores appears participated in simulation Mark Abraham
[gmx-users] Varying results due to parallel processing (1 node versus 2 nodes) Mark Abraham
[gmx-users] Using flags to debug gromacs Mark Abraham
[gmx-users] error with cut-off length using verlet scheme in stochastic dynamics simulation Mark Abraham
[gmx-users] Cluster Analysis Mark Abraham
[gmx-users] parameters of GppNHp Mark Abraham
[gmx-users] Simulating PMMA Mark Abraham
[gmx-users] Gromacs on an IBM Power8 Mark Abraham
[gmx-users] Gromacs on an IBM Power8 Mark Abraham
[gmx-users] Center-of-Mass motion removal setting for Membrane system with multiple peptides. Abhi Acharya
[gmx-users] Center-of-Mass motion removal setting for Membrane system with multiple peptides. Abhi Acharya
[gmx-users] Center-of-Mass motion removal setting for Membrane system with multiple peptides. Abhi Acharya
[gmx-users] Center-of-Mass motion removal setting for Membrane system with multiple peptides. Abhi Acharya
[gmx-users] Center-of-Mass motion removal setting for Membrane system with multiple peptides. Abhi Acharya
[gmx-users] Center-of-Mass motion removal setting for Membrane system with multiple peptides. Abhi Acharya
[gmx-users] which version would be faster? Albert
[gmx-users] trjconv Irem Altan
[gmx-users] Implementing TraPPE Explicit Hydrogen force field in GROMACS David Andlinger
[gmx-users] optimizing cluster and simulation setup: Webinar Rossen Apostolov
[gmx-users] optimizing cluster and simulation setup: Webinar Rossen Apostolov
[gmx-users] Install Accelerated GROMACS and Run Simulations 3x Faster on GPUs Mark Berger
[gmx-users] GROMACS 5.1.4 released Chalaoux, Francois-Regis
[gmx-users] GROMACS 5.1.4 released Chalaoux, Francois-Regis
[gmx-users] GROMACS 5.1.4 released Chalaoux, Francois-Regis
[gmx-users] GROMACS 5.1.4 released Chalaoux, Francois-Regis
[gmx-users] gromacs 5.1.2 MPI performance Stephen Chan
[gmx-users] Fwd: Regarding correct way to calculate diffusion constant Apramita Chand
[gmx-users] Regarding constraints Apramita Chand
[gmx-users] do_dssp version error Sarath Chandra
[gmx-users] RMSD of interested region? Sarath Chandra
[gmx-users] Simulating PMMA (Karel de Vries) Wu Chaofu
[gmx-users] mdrun_mpi nice level Kevin Chen
[gmx-users] mdrun_mpi nice level Kevin Chen
[gmx-users] Chloroform Density problem Surahit Chewle
[gmx-users] Solvent density issue : Surahit Chewle
[gmx-users] Improving GPU performance on Bridges HPC cluster Benjamin Joseph Coscia
[gmx-users] Gromacs on an IBM Power8 Baker D.J.
[gmx-users] Gromacs on an IBM Power8 Baker D.J.
[gmx-users] Using x2top and grompp Devon
[gmx-users] changing the location of a molecule in a box Anurag Dobhal
[gmx-users] changing the location of a molecule in a box Anurag Dobhal
[gmx-users] changing the location of a molecule in a box Anurag Dobhal
[gmx-users] Regarding tc-grps Anurag Dobhal
[gmx-users] Regarding tc-grps Anurag Dobhal
[gmx-users] Regarding tc-grps Anurag Dobhal
[gmx-users] Regarding tc-grps Anurag Dobhal
[gmx-users] md5sum for gromacs-5.1.4.tar.gz on website incorrect David Dotson
[gmx-users] Unknown bond_atomtype CAY Sameer Edirisinghe
[gmx-users] Unknown bond_atomtype CAY Sameer Edirisinghe
[gmx-users] Unknown bond_atomtype CAY Sameer Edirisinghe
[gmx-users] Unknown bond_atomtype CAY Sameer Edirisinghe
[gmx-users] Unknown bond_atomtype CAY Sameer Edirisinghe
[gmx-users] Unknown bond_atomtype CAY Sameer Edirisinghe
[gmx-users] Unknown bond_atomtype CAY Sameer Edirisinghe
[gmx-users] where're all the tools gone .. ? Frank Eisenmenger
[gmx-users] question ÁLVARO RODRIGO RUIZ FERNÁNDEZ
[gmx-users] question ÁLVARO RODRIGO RUIZ FERNÁNDEZ
[gmx-users] parameters of GppNHp Anu George
[gmx-users] parameters of GppNHp Anu George
[gmx-users] Varying results due to parallel processing (1 node versus 2 nodes) Sanket Ghawali
[gmx-users] Varying results due to parallel processing (1 node versus 2 nodes) Sanket Ghawali
[gmx-users] Cluster Analysis Sanket Ghawali
[gmx-users] How to make a program run on the trajectory Dan Gil
[gmx-users] Membrane Simulation in Gromacs - Extracting waters from hydrophobic region Antoniel A. S. Gomes
[gmx-users] Large (600k particle) semi-isotropic lipid bilayer system transformed into vacuum-separated coordinates by grompp and mdrun James Graham
[gmx-users] QM/MM simulations (Mark Abraham) (Groenhof, Gerrit) (Clinton King) Groenhof, Gerrit
[gmx-users] About the QM/MM MD of Gromacs (???) Groenhof, Gerrit
[gmx-users] About the QM/MM MD of Gromacs (???) (Timofey Tyugashev) Groenhof, Gerrit
[gmx-users] About the QM/MM MD of Gromacs Groenhof, Gerrit
[gmx-users] How to use/obtain TIP4P-D water model? Andrew Guy
[gmx-users] How to use/obtain TIP4P-D water model? Andrew Guy
[gmx-users] Is Generalized Born implicit solvent model faster than explicit solvent model? Dd H
[gmx-users] Is Generalized Born implicit solvent model faster than explicit solvent model? Dd H
[gmx-users] Including TIP3P water molecules in GB model. Dd H
[gmx-users] parameters of GppNHp Dd H
[gmx-users] parameters of GppNHp Dd H
[gmx-users] parameters of GppNHp Dd H
[gmx-users] parameters of GppNHp Dd H
[gmx-users] parameters of GppNHp Dd H
[gmx-users] Steps in the velocity autocorrelation function Hartling, Kathryn
[gmx-users] Barostat relaxation times Hartling, Kathryn
[gmx-users] How to use/obtain TIP4P-D water model? João Henriques
[gmx-users] Fwd: protein getting unfolded in SPC/E water João Henriques
[gmx-users] How to make a program run on the trajectory João Henriques
[gmx-users] How to make a program run on the trajectory João Henriques
[gmx-users] regarding gen_seed João Henriques
[gmx-users] nano structure simulation Emran Heshmati
[gmx-users] car_to_files.py in AMBER16 is not available. Jinfeng Huang
[gmx-users] Free energy calculation, Methane in water tutorial Sun Iba
[gmx-users] Free energy calculation, Methane in water tutorial Sun Iba
[gmx-users] Free energy calculation, Methane in water tutorial Sun Iba
[gmx-users] Small molecule parametrization Sun Iba
[gmx-users] Hydrophobic interaction energy Sun Iba
[gmx-users] Small molecule parametrization Sun Iba
[gmx-users] Invalid order for directive system Sahithya S Iyer
[gmx-users] Fwd: Drude in Gromac Christian Jorgensen
[gmx-users] Fwd: Drude in Gromac Christian Jorgensen
[gmx-users] simulation uses only graphics card. None of the processor cores appears participated in simulation Adarsh V. K.
[gmx-users] How to uninstall Gromacs 5.1.4 on Ubuntu 16.04 Adarsh V. K.
[gmx-users] Free Energy of Binding Question Abdülkadir KOÇAK
[gmx-users] Free Energy of Binding Question Abdülkadir KOÇAK
[gmx-users] Free Energy of Binding Question Abdülkadir KOÇAK
[gmx-users] Free Energy of Binding Question Abdülkadir KOÇAK
[gmx-users] 'TYS' residue not found LAXMAN KUMAR
[gmx-users] Atom type 'OM' not found LAXMAN KUMAR
[gmx-users] QM/MM simulations Clinton King
[gmx-users] QM/MM simulations Clinton King
[gmx-users] About the QM/MM MD of Gromacs Clinton King
[gmx-users] gmx sans crashes or return nan's Jakub Krajniak
[gmx-users] Regarding tc-grps Peter Kroon
[gmx-users] forced conformational change by MD Pappu Kumar
[gmx-users] regarding gen_seed Sathish Kumar
[gmx-users] Fwd: regarding gen_seed Sathish Kumar
[gmx-users] regarding gen_seed Sathish Kumar
[gmx-users] regarding gen_seed Sathish Kumar
[gmx-users] g_membed failure Sophia Kuriakidi
[gmx-users] g_membed failure Sophia Kuriakidi
[gmx-users] g_membed failure Sophia Kuriakidi
[gmx-users] g_membed failure Sophia Kuriakidi
[gmx-users] which version would be faster? Kutzner, Carsten
[gmx-users] Running Gromacs in parallel Thanh Le
[gmx-users] Is Generalized Born implicit solvent model faster than explicit solvent model? Justin Lemkul
[gmx-users] The simulation of big protein in implicit solvent Justin Lemkul
[gmx-users] The simulation of big protein in implicit solvent Justin Lemkul
[gmx-users] The simulation of big protein in implicit solvent Justin Lemkul
[gmx-users] The simulation of big protein in implicit solvent Justin Lemkul
[gmx-users] Reaction Field approach with GROMACS Justin Lemkul
[gmx-users] Free energy calculation, Methane in water tutorial Justin Lemkul
[gmx-users] octanol water-partition coefficient Justin Lemkul
[gmx-users] CHARMM-GUI files give error in Gromacs Justin Lemkul
[gmx-users] Free energy calculation, Methane in water tutorial Justin Lemkul
[gmx-users] CHARMM-GUI files give error in Gromacs Justin Lemkul
[gmx-users] CHARMM-GUI files give error in Gromacs Justin Lemkul
[gmx-users] CHARMM-GUI files give error in Gromacs Justin Lemkul
[gmx-users] 'TYS' residue not found Justin Lemkul
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Justin Lemkul
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Justin Lemkul
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Justin Lemkul
[gmx-users] Umbrella sampling Justin Lemkul
[gmx-users] Small molecule parametrization Justin Lemkul
[gmx-users] Atom type 'OM' not found Justin Lemkul
[gmx-users] Gromacs 2016: Installation proceeds without errors but binaries are not generated Justin Lemkul
[gmx-users] changing the location of a molecule in a box Justin Lemkul
[gmx-users] Small molecule parametrization Justin Lemkul
[gmx-users] Large Molecule Stability Justin Lemkul
[gmx-users] Large Molecule Stability Justin Lemkul
[gmx-users] do_dssp version error Justin Lemkul
[gmx-users] do_dssp version error Justin Lemkul
[gmx-users] About extend npt Justin Lemkul
[gmx-users] Command line extend npt Justin Lemkul
[gmx-users] [gmx-developers] MD run blows up! Justin Lemkul
[gmx-users] protein getting unfolded in SPC/E water Justin Lemkul
[gmx-users] Fwd: Drude in Gromac Justin Lemkul
[gmx-users] Fwd: Drude in Gromac Justin Lemkul
[gmx-users] Unknown bond_atomtype CAY Justin Lemkul
[gmx-users] parameters of GppNHp Justin Lemkul
[gmx-users] Unknown bond_atomtype CAY Justin Lemkul
[gmx-users] Unknown bond_atomtype CAY Justin Lemkul
[gmx-users] Unknown bond_atomtype CAY Justin Lemkul
[gmx-users] Unknown bond_atomtype CAY Justin Lemkul
[gmx-users] Do I need position restraint for umbrella sampling? Justin Lemkul
[gmx-users] parameters of GppNHp Justin Lemkul
[gmx-users] Do I need position restraint for umbrella sampling? Justin Lemkul
[gmx-users] gmx cluster Justin Lemkul
[gmx-users] regarding gen_seed Justin Lemkul
[gmx-users] error - decomposition Justin Lemkul
[gmx-users] Unknown bond_atomtype CAY Justin Lemkul
[gmx-users] Significant smaller area per lipid in bilayer simulations using CHARMM force field Justin Lemkul
[gmx-users] Significant smaller area per lipid in bilayer simulations using CHARMM force field Justin Lemkul
[gmx-users] libfftw3f.so problems.... Justin Lemkul
[gmx-users] D- &/or L- cmap for charmm36 Justin Lemkul
[gmx-users] how does gmx rms work? Justin Lemkul
[gmx-users] trjconv Justin Lemkul
[gmx-users] Unknown bond_atomtype CAY Justin Lemkul
[gmx-users] car_to_files.py in AMBER16 is not available. Justin Lemkul
[gmx-users] about CHARMM force field in GROMACS Justin Lemkul
[gmx-users] Protein Drug simulation Parameters Justin Lemkul
[gmx-users] differ version of gromacs Justin Lemkul
[gmx-users] Protein Drug simulation Parameters Justin Lemkul
[gmx-users] CMAKE compilation error Justin Lemkul
[gmx-users] where're all the tools gone .. ? Justin Lemkul
[gmx-users] Regarding minimum protein-edge distance and dispersion correction for Charmm27 (Charmm22/CMAP) or Charmm36 FF Justin Lemkul
[gmx-users] Protein Drug simulation Parameters Justin Lemkul
[gmx-users] Regarding minimum protein-edge distance and dispersion correction for Charmm27 (Charmm22/CMAP) or Charmm36 FF Justin Lemkul
[gmx-users] How to define two different constraint algorithms for different group Justin Lemkul
[gmx-users] error with cut-off length using verlet scheme in stochastic dynamics simulation Justin Lemkul
[gmx-users] error with cut-off length using verlet scheme in stochastic dynamics simulation Justin Lemkul
[gmx-users] error with cut-off length using verlet scheme in stochastic dynamics simulation Justin Lemkul
[gmx-users] error with cut-off length using verlet scheme in stochastic dynamics simulation Justin Lemkul
[gmx-users] GROMACS Scripting to write .xvg files Justin Lemkul
[gmx-users] Regarding em potential energy coming possitive Justin Lemkul
[gmx-users] Regarding em potential energy coming possitive Justin Lemkul
[gmx-users] Regarding em potential energy coming possitive Justin Lemkul
[gmx-users] question Justin Lemkul
[gmx-users] question Justin Lemkul
[gmx-users] Regarding tc-grps Justin Lemkul
[gmx-users] Center-of-Mass motion removal setting for Membrane system with multiple peptides. Justin Lemkul
[gmx-users] Invalid order for directive system Justin Lemkul
[gmx-users] Regarding tc-grps Justin Lemkul
[gmx-users] Simulating PMMA Justin Lemkul
[gmx-users] Using x2top and grompp Justin Lemkul
[gmx-users] Simulating PMMA Justin Lemkul
[gmx-users] Regarding constraints Justin Lemkul
[gmx-users] The role of Jacobian factor in free energy simulations Hannes Loeffler
[gmx-users] Free Energy of Binding Question Hannes Loeffler
[gmx-users] Free Energy of Binding Question Hannes Loeffler
[gmx-users] Free Energy of Binding Question Hannes Loeffler
[gmx-users] typeB in FEP calculations Hannes Loeffler
[gmx-users] building for Knights Landing Dave Love
[gmx-users] building for Knights Landing Dave Love
[gmx-users] Large Molecule Stability Evan Lowry
[gmx-users] Large Molecule Stability Evan Lowry
[gmx-users] gmx sans crashes or return nan's Evan Lowry
[gmx-users] Negative pressure in an interface NVT simulation Evan Lowry
[gmx-users] Using flags to debug gromacs Marcela Madrid
[gmx-users] Using flags to debug gromacs Marcela Madrid
[gmx-users] GROMACS Scripting to write .xvg files Subhamoy Mahajan
[gmx-users] forced conformational change by MD Erik Marklund
[gmx-users] Large (600k particle) semi-isotropic lipid bilayer system transformed into vacuum-separated coordinates by grompp and mdrun Erik Marklund
[gmx-users] Interest of c alpha atoms for least square fitting? Erik Marklund
[gmx-users] Center-of-Mass motion removal setting for Membrane system with multiple peptides. Erik Marklund
[gmx-users] Center-of-Mass motion removal setting for Membrane system with multiple peptides. Erik Marklund
[gmx-users] Center-of-Mass motion removal setting for Membrane system with multiple peptides. Erik Marklund
[gmx-users] Center-of-Mass motion removal setting for Membrane system with multiple peptides. Erik Marklund
[gmx-users] Free energy calculation, Methane in water tutorial Nikhil Maroli
[gmx-users] Hydrophobic interaction energy Nikhil Maroli
[gmx-users] How to uninstall Gromacs 5.1.4 on Ubuntu 16.04 Nikhil Maroli
[gmx-users] xpm2ps Nikhil Maroli
[gmx-users] gmx cluster Alex Mathew
[gmx-users] saving trajectories at a logarithmic frequency Jagannath Mondal
[gmx-users] Negative pressure in an interface NVT simulation André Farias de Moura
[gmx-users] US perl scripts fails index error Yoo Chan Myung
[gmx-users] Do I need position restraint for umbrella sampling? Yoo Chan Myung
[gmx-users] Do I need position restraint for umbrella sampling? Yoo Chan Myung
[gmx-users] typeB in FEP calculations Rui Neves
[gmx-users] typeB in FEP calculations Rui Neves
[gmx-users] typeB in FEP calculations Rui Neves
[gmx-users] Large (600k particle) semi-isotropic lipid bilayer system transformed into vacuum-separated coordinates by grompp and mdrun George Pantelopulos
[gmx-users] Large (600k particle) semi-isotropic lipid bilayer system transformed into vacuum-separated coordinates by grompp and mdrun George Pantelopulos
[gmx-users] Large (600k particle) semi-isotropic lipid bilayer system transformed into vacuum-separated coordinates by grompp and mdrun George Pantelopulos
[gmx-users] Large (600k particle) semi-isotropic lipid bilayer system transformed into vacuum-separated coordinates by grompp and mdrun George Pantelopulos
[gmx-users] Atom type 'OM' not found Sotirios Dionysios I. Papadatos
[gmx-users] high pressure and temperatures: force field parameters Sotirios Dionysios I. Papadatos
[gmx-users] high pressure and temperatures: force field parameters Sotirios Dionysios I. Papadatos
[gmx-users] g_membed failure Sotirios Dionysios I. Papadatos
[gmx-users] error with cut-off length using verlet scheme in stochastic dynamics simulation Amanda Parker
[gmx-users] error with cut-off length using verlet scheme in stochastic dynamics simulation Amanda Parker
[gmx-users] error with cut-off length using verlet scheme in stochastic dynamics simulation Amanda Parker
[gmx-users] error with cut-off length using verlet scheme in stochastic dynamics simulation Amanda Parker
[gmx-users] Regarding em potential energy coming possitive Swagata Patra
[gmx-users] Regarding em potential energy coming possitive Swagata Patra
[gmx-users] Regarding em potential energy coming possitive Swagata Patra
[gmx-users] Regarding em potential energy coming possitive Swagata Patra
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Atila Petrosian
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Atila Petrosian
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Atila Petrosian
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Atila Petrosian
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Atila Petrosian
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Atila Petrosian
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Atila Petrosian
[gmx-users] CMake Error at cmake/gmxManageSimd.cmake:67 (message): Found a compiler flag for AVX2 support, but some other problem exists. Atila Petrosian
[gmx-users] g_membed failure Thomas Piggot
[gmx-users] g_membed failure Thomas Piggot
[gmx-users] Improving GPU performance on Bridges HPC cluster Szilárd Páll
[gmx-users] building for Knights Landing Szilárd Páll
[gmx-users] building for Knights Landing Szilárd Páll
[gmx-users] md5sum for gromacs-5.1.4.tar.gz on website incorrect Szilárd Páll
[gmx-users] Running Gromacs in parallel Szilárd Páll
[gmx-users] Running Gromacs in parallel Szilárd Páll
[gmx-users] Running Gromacs in parallel Szilárd Páll
[gmx-users] Running Gromacs in parallel Szilárd Páll
[gmx-users] Running Gromacs in parallel Szilárd Páll
[gmx-users] Running Gromacs in parallel Szilárd Páll
[gmx-users] Gromacs on an IBM Power8 Szilárd Páll
[gmx-users] Gromacs on an IBM Power8 Szilárd Páll
[gmx-users] Gromacs on an IBM Power8 Szilárd Páll
[gmx-users] Regarding minimum protein-edge distance and dispersion correction for Charmm27 (Charmm22/CMAP) or Charmm36 FF Rakesh Ramachandran
[gmx-users] Regarding minimum protein-edge distance and dispersion correction for Charmm27 (Charmm22/CMAP) or Charmm36 FF Rakesh Ramachandran
[gmx-users] Regarding minimum protein-edge distance and dispersion correction for Charmm27 (Charmm22/CMAP) or Charmm36 FF Rakesh Ramachandran
[gmx-users] anisotropic pressure coupling Mohsen Ramezanpour
[gmx-users] high pressure and temperatures: force field parameters Mohsen Ramezanpour
[gmx-users] high pressure and temperatures: force field parameters Mohsen Ramezanpour
[gmx-users] high pressure and temperatures: force field parameters Mohsen Ramezanpour
[gmx-users] anisotropic pressure coupling Mohsen Ramezanpour
[gmx-users] position restrain on a curved surface Mohsen Ramezanpour
[gmx-users] anisotropic pressure coupling Mohsen Ramezanpour
[gmx-users] do_dssp version error Samith Rathnayake
[gmx-users] do_dssp version error Samith Rathnayake
[gmx-users] do_dssp version error Samith Rathnayake
[gmx-users] do_dssp version error Samith Rathnayake
[gmx-users] do_dssp version error Samith Rathnayake
[gmx-users] do_dssp version error Samith Rathnayake
[gmx-users] Editconf owerwrites name of ligand Jan Riehm
[gmx-users] Initial cell size is smaller than the cell size limit Faust SHI
[gmx-users] Initial cell size is smaller than the cell size Faust SHI
[gmx-users] Initial cell size is smaller than the cell size Faust SHI
[gmx-users] Initial cell size is smaller than the cell size Faust SHI
[gmx-users] 1-4 interaction parameters in GROMOS 54a7 Faust SHI
[gmx-users] octanol water-partition coefficient Rajneet kaur Saini
[gmx-users] energy minimization Catarina A. Carvalheda dos Santos
[gmx-users] 1-4 interaction parameters in GROMOS 54a7 Catarina A. Carvalheda dos Santos
[gmx-users] 1-4 interaction parameters in GROMOS 54a7 Catarina A. Carvalheda dos Santos
[gmx-users] libfftw3f.so problems.... Steve Seibold
[gmx-users] CMAKE compilation error Steve Seibold
[gmx-users] How to define two different constraint algorithms for different group Md. Imrul Reza Shishir
[gmx-users] high pressure and temperatures: force field parameters Smith, Micholas D.
[gmx-users] high pressure and temperatures: force field parameters Smith, Micholas D.
[gmx-users] changing the location of a molecule in a box Smith, Micholas D.
[gmx-users] Gromacs 2016: Installation proceeds without errors but binaries are not generated Thereza Soares
[gmx-users] X2top usage David van der Spoel
[gmx-users] Initial cell size is smaller than the cell size limit David van der Spoel
[gmx-users] Initial cell size is smaller than the cell size David van der Spoel
[gmx-users] Initial cell size is smaller than the cell size David van der Spoel
[gmx-users] gromacs forcefield option David van der Spoel
[gmx-users] Initial cell size is smaller than the cell size David van der Spoel
[gmx-users] Negative pressure in an interface NVT simulation David van der Spoel
[gmx-users] Solvent density issue : David van der Spoel
[gmx-users] The role of Jacobian factor in free energy simulations BOSISIO Stefano
[gmx-users] The role of Jacobian factor in free energy simulations BOSISIO Stefano
[gmx-users] RMSD of interested region? Seera Suryanarayana
[gmx-users] how does gmx rms work? Seera Suryanarayana
[gmx-users] Doubt in gmx rms Seera Suryanarayana
[gmx-users] Interest of c alpha atoms for least square fitting? Seera Suryanarayana
[gmx-users] energy minimization Seera Suryanarayana
[gmx-users] How to fix RMSD cutoff in clustering Seera Suryanarayana
[gmx-users] RMSD of energy minimized structure Seera Suryanarayana
[gmx-users] Build failure - Gromacs 5.1.4 on Windows 10 64-bit Sam Sutton
[gmx-users] Build failure - Gromacs 5.1.4 on Windows 10 64-bit Sam Sutton
[gmx-users] Tabulation table error Ben Tam
[gmx-users] X2top usage Ben Tam
[gmx-users] X2top usage Ben Tam
[gmx-users] Membrane simulation error Ben Tam
[gmx-users] GROMACS 5.1.4 Installation problem. Arnauld Robert Tapa
[gmx-users] want to post question Arnauld Robert Tapa
[gmx-users] New residue and vsite in pdb2gmx Mahdi Tavakol
[gmx-users] Negative pressure in an interface NVT simulation Surya Prakash Tiwari
[gmx-users] What is the meaning of negative surface tension? Surya Prakash Tiwari
[gmx-users] Negative pressure in an interface NVT simulation Surya Prakash Tiwari
[gmx-users] Negative pressure in an interface NVT simulation Surya Prakash Tiwari
[gmx-users] About the QM/MM MD of Gromacs (???) Timofey Tyugashev
[gmx-users] Simulating PMMA Karel de Vries
[gmx-users] Simulating PMMA Karel de Vries
[gmx-users] Simulating PMMA Karel de Vries
[gmx-users] D- &/or L- cmap for charmm36 HENRY WITTLER
[gmx-users] Large (600k particle) semi-isotropic lipid bilayer system transformed into vacuum-separated coordinates by grompp and mdrun Tsjerk Wassenaar
[gmx-users] Large (600k particle) semi-isotropic lipid bilayer system transformed into vacuum-separated coordinates by grompp and mdrun Tsjerk Wassenaar
[gmx-users] Problem in PCA of protein ligand system Tsjerk Wassenaar
[gmx-users] Problem in PCA of protein ligand system Tsjerk Wassenaar
[gmx-users] Cluster Analysis Tsjerk Wassenaar
[gmx-users] question Tsjerk Wassenaar
[gmx-users] RMSD of energy minimized structure Tsjerk Wassenaar
[gmx-users] typeB in FEP calculations Billy Williams-Noonan
[gmx-users] error - decomposition Marta Wisniewska
[gmx-users] differ version of gromacs Marta Wisniewska
[gmx-users] The simulation of big protein in implicit solvent Yi Isaac Yang
[gmx-users] The simulation of big protein in implicit solvent Yi Isaac Yang
[gmx-users] The simulation of big protein in implicit solvent Yi Isaac Yang
[gmx-users] The simulation of big protein in implicit solvent Yi Isaac Yang
[gmx-users] The simulation of big protein in implicit solvent Yi Isaac Yang
[gmx-users] The simulation of big protein in implicit solvent Yi Isaac Yang
[gmx-users] The simulation of big protein in implicit solvent Yesterday Young
[gmx-users] About extend npt Poncho Arvayo Zatarain
[gmx-users] About extend npt Poncho Arvayo Zatarain
[gmx-users] Command line extend npt Poncho Arvayo Zatarain
[gmx-users] Umbrella sampling masoud aliyar
[gmx-users] gromacs forcefield option niharendu choudhury
[gmx-users] Dynamic Cross Correlation Map or Cross-correlation matrix atanu das
[gmx-users] Free energy calculation, Methane in water tutorial gozde ergin
[gmx-users] CHARMM-GUI files give error in Gromacs gozde ergin
[gmx-users] CHARMM-GUI files give error in Gromacs gozde ergin
[gmx-users] CHARMM-GUI files give error in Gromacs gozde ergin
[gmx-users] CHARMM-GUI files give error in Gromacs gozde ergin
[gmx-users] What is the meaning of negative surface tension? gozde ergin
[gmx-users] What is the meaning of negative surface tension? gozde ergin
[gmx-users] Synergism with MD gozde ergin
[gmx-users] Normal mode analysis problem jhon espinosa
[gmx-users] protein getting unfolded in SPC/E water soumadwip ghosh
[gmx-users] Fwd: protein getting unfolded in SPC/E water soumadwip ghosh
[gmx-users] Protein Drug simulation Parameters tasneem kausar
[gmx-users] Protein Drug simulation Parameters tasneem kausar
[gmx-users] Protein Drug simulation Parameters tasneem kausar
[gmx-users] How to make a program run on the trajectory prasun kumar
[gmx-users] How to make a program run on the trajectory prasun kumar
[gmx-users] about CHARMM force field in GROMACS jing liang
[gmx-users] problem with pulling code pari lotfi
[gmx-users] Martini Lipid Bilayer Simulation jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Running Gromacs in parallel jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Running Gromacs in parallel jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Running Gromacs in parallel jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Running Gromacs in parallel jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Running Gromacs in parallel jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Martini Lipid Bilayer Simulation prithvi raj pandey
[gmx-users] gromacs.org_gmx-users Digest, Vol 149, Issue 12 prithvi raj pandey
[gmx-users] How to use g_spatial? navnidhi rajput
[gmx-users] Problem in PCA of protein ligand system ashutosh srivastava
[gmx-users] Problem in PCA of protein ligand system ashutosh srivastava
[gmx-users] Problem in PCA of protein ligand system ashutosh srivastava
[gmx-users] Free energy calculation, Methane in water tutorial sun.iba2
[gmx-users] Free energy calculation, Methane in water tutorial sun.iba2
[gmx-users] Free energy calculation, Methane in water tutorial sun.iba2
[gmx-users] Free energy calculation, Methane in water tutorial sun.iba2
[gmx-users] Small molecule parametrization sun.iba2
[gmx-users] Small molecule parametrization sun.iba2
[gmx-users] gromacs.org_gmx-users Digest, Vol 149, Issue 40 munubas at yahoo.com
[gmx-users] deformation of a bilayer zozo
[gmx-users] Significant smaller area per lipid in bilayer simulations using CHARMM force field 凌未风
[gmx-users] Significant smaller area per lipid in bilayer simulations using CHARMM force field 凌未风
[gmx-users] help 李佳翔
[gmx-users] How to calculate the diffusion coefficient. 李佳翔
[gmx-users] What the "-max" in gmx anaeig -extr really means? 柯谱
[gmx-users] About the QM/MM MD of Gromacs 鲁俊波
[gmx-users] About the QM/MM MD of Gromacs 鲁俊波

Last message date: Fri Sep 30 18:56:22 CEST 2016
Archived on: Fri Sep 30 18:56:24 CEST 2016

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