November 2017 Archives by author

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Starting: Wed Nov 1 07:23:55 CET 2017
Ending: Thu Nov 30 18:17:32 CET 2017
Messages: 559

[gmx-users] Amino Acids Mark Abraham
[gmx-users] Problem on continuing MD Mark Abraham
[gmx-users] Lost particles while sorting Mark Abraham
[gmx-users] Lost particles while sorting Mark Abraham
[gmx-users] short range electrostatic cutoff Mark Abraham
[gmx-users] Lost particles while sorting Mark Abraham
[gmx-users] AVX related compiler error during build with P100 RHEL7 Mark Abraham
[gmx-users] Choosing terminals with AMBER ff Mark Abraham
[gmx-users] Domain Decomposition Mark Abraham
[gmx-users] Dynamic Load Balancing Crash Mark Abraham
[gmx-users] Compilation error - Gromacs 2016.4 Mark Abraham
[gmx-users] virtual site, dummy massive site Mark Abraham
[gmx-users] virtual site, dummy massive site Mark Abraham
[gmx-users] (no subject) Mark Abraham
[gmx-users] Restarting crashed simulation Mark Abraham
[gmx-users] Restarting crashed simulation Mark Abraham
[gmx-users] virtual site, dummy massive site Mark Abraham
[gmx-users] Determining the cut offs more than half of the box Mark Abraham
[gmx-users] Turning off electrostatics between protein and water, then protein and protein Mark Abraham
[gmx-users] Turning off electrostatics between protein and water, then protein and protein Mark Abraham
[gmx-users] Energy analysis Mark Abraham
[gmx-users] Turning off electrostatics between protein and water, then protein and protein Mark Abraham
[gmx-users] Turning off electrostatics between protein and water, then protein and protein Mark Abraham
[gmx-users] Turning off electrostatics between protein and water, then protein and protein Mark Abraham
[gmx-users] Turning off electrostatics between protein and water, then protein and protein Mark Abraham
[gmx-users] mdrun GPU Mark Abraham
[gmx-users] mdrun GPU Mark Abraham
[gmx-users] Pressure Fluactiation Mark Abraham
[gmx-users] Pressure Fluactiation Mark Abraham
[gmx-users] Pressure Fluactiation Mark Abraham
[gmx-users] my modified residue falls apart after MD Mark Abraham
[gmx-users] Regarding calculating the water orientation profile Mark Abraham
[gmx-users] Restarting simulation from not last checkpoint but previous to last check point Mark Abraham
[gmx-users] Regarding calculating the water orientation profile Mark Abraham
[gmx-users] virtual site connected to dummy massive site Mark Abraham
[gmx-users] Regarding calculating the water orientation profile Mark Abraham
[gmx-users] virtual site connected to dummy massive site Mark Abraham
[gmx-users] virtual site connected to dummy massive site Mark Abraham
[gmx-users] virtual site connected to dummy massive site Mark Abraham
[gmx-users] version 16 of check point file Mark Abraham
[gmx-users] virtual site connected to dummy massive site Mark Abraham
[gmx-users] Simulation on multi nodes performance Mark Abraham
[gmx-users] GROMACS 2018 first beta released Mark Abraham
[gmx-users] Changing tau_p for parrinello-rahman made my simulation stable Mark Abraham
[gmx-users] Can I attach two (or more) (Langevin) thermostats to one atom (or tc-group)? Mark Abraham
[gmx-users] Changing tau_p for parrinello-rahman made my simulation stable Mark Abraham
[gmx-users] Permeability determination Abhishek Acharya
[gmx-users] Metal Ion Modelling Abhishek Acharya
[gmx-users] Water molecule error Souparno Adhikary
[gmx-users] Simulating Metal-Organic Frameworks Momin Ahmad
[gmx-users] converting .xtc into .xyz Iman Ahmadabadi
[gmx-users] Determining the cut offs more than half of the box Iman Ahmadabadi
[gmx-users] Determining the cut offs more than half of the box Iman Ahmadabadi
[gmx-users] Determining the cut offs more than half of the box Iman Ahmadabadi
[gmx-users] SPC/Fw model of water Iman Ahmadabadi
[gmx-users] Restarting crashed simulation Ali Ahmed
[gmx-users] Simulation on multi nodes performance Ali Ahmed
[gmx-users] CgenFF conversion failed Albert
[gmx-users] CgenFF conversion failed Albert
[gmx-users] overlapped parameters Albert
[gmx-users] how to restrain secondary structure? Albert
[gmx-users] how to restrain secondary structure? Albert
[gmx-users] how to restrain secondary structure? Albert
[gmx-users] Lost particles while sorting Alex
[gmx-users] Lost particles while sorting Alex
[gmx-users] Lost particles while sorting Alex
[gmx-users] Lost particles while sorting Alex
[gmx-users] Lost particles while sorting Alex
[gmx-users] Lost particles while sorting Alex
[gmx-users] walls and E-z Alex
[gmx-users] walls and E-z Alex
[gmx-users] walls and E-z Alex
[gmx-users] walls and E-z Alex
[gmx-users] walls and E-z Alex
[gmx-users] walls and E-z Alex
[gmx-users] walls and E-z Alex
[gmx-users] salt concentration Alex
[gmx-users] salt concentration Alex
[gmx-users] virtual site, dummy massive site Alex
[gmx-users] Applying an electric field on lipids Alex
[gmx-users] Applying an electric field on lipids Alex
[gmx-users] Applying an electric field on lipids Alex
[gmx-users] umbrella sampling Alex
[gmx-users] Pdb2gmx melts molecules due to bad distances GIANMARCO BARTALINI
[gmx-users] Pdb2gmx melts molecules due to bad distances GIANMARCO BARTALINI
[gmx-users] angle/distance/position restraints in alchemical free energy calculation Wes Barnett
[gmx-users] angle/distance/position restraints in alchemical free energy calculation Wes Barnett
[gmx-users] water molecule cannot be settled during minimization!!!! Wes Barnett
[gmx-users] Domain Decomposition Wes Barnett
[gmx-users] how to output intramolecular pair interaction parameters Wes Barnett
[gmx-users] how to output intramolecular pair interaction parameters Wes Barnett
[gmx-users] Pressure through one direction Wes Barnett
[gmx-users] converting .xtc into .xyz Oliver Beckstein
[gmx-users] THE max number of atoms in gromacs? Jerry Binder
[gmx-users] THE max number of atoms in gromacs? Jerry Binder
[gmx-users] Extending multidir simulations Joseph Brock
[gmx-users] problem compiling gmx-2016.4 with CUDA on debian stable/stretch Michael Brunsteiner
[gmx-users] QM/MM-ORCA Point Charge Correction Error (Zoe Chan) CHAN, Zoe ZC [Student]
[gmx-users] Can I attach two (or more) (Langevin) thermostats to one atom (or tc-group)? Lovuit CHEN
[gmx-users] QM/MM-ORCA Point Charge Correction Error Zoe Chan
[gmx-users] QM/MM-ORCA Point Charge Correction Error (Zoe Chan) Zoe Chan
[gmx-users] Why the index file does not contain the indices I want? ZHANG Cheng
[gmx-users] Does RMSD only consider the "relative" coordinate changes for the selected group? ZHANG Cheng
[gmx-users] Does RMSD only consider the "relative" coordinate changes for the selected group? ZHANG Cheng
[gmx-users] Does RMSD only consider the "relative" coordinate changes for the selected group? ZHANG Cheng
[gmx-users] Choosing terminals with AMBER ff Simon Kit Sang Chu
[gmx-users] Choosing terminals with AMBER ff Simon Kit Sang Chu
[gmx-users] Problem using gmx wham Jefferies D.F.
[gmx-users] Problem using gmx wham Jefferies D.F.
[gmx-users] Problem using gmx wham Jefferies D.F.
[gmx-users] Problem using gmx wham Jefferies D.F.
[gmx-users] RDF from NPT simulation? Sudip Das
[gmx-users] RDF from NPT simulation? Sudip Das
[gmx-users] Problem in calculating static dielectric constant of Lysozymes Suman Das
[gmx-users] Problem in calculating static dielectric constant of Lysozymes Suman Das
[gmx-users] Turning off electrostatics between protein and water, then protein and protein Aram Davtyan
[gmx-users] Turning off electrostatics between protein and water, then protein and protein Aram Davtyan
[gmx-users] Turning off electrostatics between protein and water, then protein and protein Aram Davtyan
[gmx-users] Posting activation Bakary N'tji Diallo
[gmx-users] Domain decomposition distance restrains in gromacs2016.1 Bakary N'tji Diallo
[gmx-users] Determining a ligands permeability Du, Yu
[gmx-users] Determining a ligands permeability Du, Yu
[gmx-users] Determining a ligands permeability Du, Yu
[gmx-users] only interaction inside the molecule Du, Yu
[gmx-users] only interaction inside the molecule Du, Yu
[gmx-users] how to checkpoint per steps Du, Yu
[gmx-users] Workstation configuration advices? Javier E
[gmx-users] Performance test Javier E
[gmx-users] gmx angle memory consumption Matthias Ernst
[gmx-users] .coordinate(gro) file Fitsiou, Eleni
[gmx-users] Gromacs simulation with PEG Patrick Fuchs
[gmx-users] tabulated pair interactions file format Victor Rosas Garcia
[gmx-users] tabulated pair interactions file format Victor Rosas Garcia
[gmx-users] Software for PDB input for GROMACS Dan Gil
[gmx-users] Software for PDB input for GROMACS Dan Gil
[gmx-users] Ewald summation in 2 dimensions with correction Dan Gil
[gmx-users] walls and E-z Dan Gil
[gmx-users] walls and E-z Dan Gil
[gmx-users] walls and E-z Dan Gil
[gmx-users] Ewald summation in 2 dimensions with correction Dan Gil
[gmx-users] Ewald summation in 2 dimensions with correction Dan Gil
[gmx-users] Ewald summation in 2 dimensions with correction Dan Gil
[gmx-users] AVX related compiler error during build with P100 RHEL7 Guyen Gn
[gmx-users] non-neutral system Groenhof, Gerrit
[gmx-users] QM/MM-ORCA Point Charge Correction Error (Zoe Chan) Groenhof, Gerrit
[gmx-users] QM/MM-ORCA Point Charge Correction Error (Zoe Chan) Groenhof, Gerrit
[gmx-users] Too many LINCS warnings when changed the time step Amali Guruge
[gmx-users] Too many LINCS warnings when changed the time step Amali Guruge
[gmx-users] Gromacs simulation with PEG Amali Guruge
[gmx-users] Gromacs simulation with PEG Amali Guruge
[gmx-users] question of perturbing order in single topology FEP, gromacs Peng He
[gmx-users] question of perturbing order in single topology FEP, gromacs Peng He
[gmx-users] question of perturbing order in single topology FEP, gromacs Peng He
[gmx-users] question of perturbing order in single topology FEP, gromacs Peng He
[gmx-users] how to do neutralization? João Henriques
[gmx-users] how to do neutralization? João Henriques
[gmx-users] non-neutral system João Henriques
[gmx-users] non-neutral system João Henriques
[gmx-users] non-neutral system João Henriques
[gmx-users] Typo for atom in charmm36-jul2017 ff for residue NAI João Henriques
[gmx-users] Writing pdb snapshot with charge from gro trajectory João Henriques
[gmx-users] Typo for atom in charmm36-jul2017 ff for residue NAI João Henriques
[gmx-users] Regarding calculating the water orientation profile João Henriques
[gmx-users] Regarding calculating the water orientation profile João Henriques
[gmx-users] THE max number of atoms in gromacs? João Henriques
[gmx-users] Regarding calculating the water orientation profile João Henriques
[gmx-users] Umbrella Sampling Replica Exchange Hermann, Johannes
[gmx-users] force field / parameters for NADH, FMN Hermann, Johannes
[gmx-users] force field / parameters for NADH, FMN Hermann, Johannes
[gmx-users] force field / parameters for NADH, FMN Hermann, Johannes
[gmx-users] force field / parameters for NADH, FMN Hermann, Johannes
[gmx-users] non-neutral system Hermann, Johannes
[gmx-users] non-neutral system Hermann, Johannes
[gmx-users] Typo for atom in charmm36-jul2017 ff for residue NAI Hermann, Johannes
[gmx-users] salt concentration Hermann, Johannes
[gmx-users] Changing tau_p for parrinello-rahman made my simulation stable Hermann, Johannes
[gmx-users] Changing tau_p for parrinello-rahman made my simulation stable Hermann, Johannes
[gmx-users] 2018-beta1: PME/GPU performance question Jochen Hub
[gmx-users] AVX related compiler error during build with P100 RHEL7 Tru Huynh
[gmx-users] osmolytes box generation in gromacs ISHRAT JAHAN
[gmx-users] Acetylated histone with DNA Mehreen Jan
[gmx-users] pdb (CTAB) into .GRO Tasneem Kausar
[gmx-users] .coordinate(gro) file Tasneem Kausar
[gmx-users] pH dependent simulation Tasneem Kausar
[gmx-users] pH dependent simulation Tasneem Kausar
[gmx-users] how to set hetrodimer for MD Simulation Rana Rehan Khalid
[gmx-users] salt concentration Netaly Khazanov
[gmx-users] salt concentration Netaly Khazanov
[gmx-users] salt concentration Netaly Khazanov
[gmx-users] salt concentration Netaly Khazanov
[gmx-users] Topology file of molecule Krzysztof Kolman
[gmx-users] Topology file of molecule Krzysztof Kolman
[gmx-users] OPLS United-Atom bonded parameters for Methylcyclohexane Srinath Kompella
[gmx-users] Dynamic Load Balancing Crash Daniel Kozuch
[gmx-users] Writing pdb snapshot with charge from gro trajectory Peter Kroon
[gmx-users] only interaction inside the molecule Peter Kroon
[gmx-users] convergence of PMF Peter Kroon
[gmx-users] convergence of PMF Peter Kroon
[gmx-users] convergence of PMF Peter Kroon
[gmx-users] Inconsistency in units of virtual sites? Peter Kroon
[gmx-users] Handling Periodic Boundary Conditions Peter Kroon
[gmx-users] Does RMSD only consider the "relative" coordinate changes for the selected group? Peter Kroon
[gmx-users] Amino Acids Justin Lemkul
[gmx-users] Problem using gmx wham Justin Lemkul
[gmx-users] RDF from NPT simulation? Justin Lemkul
[gmx-users] force field / parameters for NADH, FMN Justin Lemkul
[gmx-users] RDF from NPT simulation? Justin Lemkul
[gmx-users] force field / parameters for NADH, FMN Justin Lemkul
[gmx-users] pdb (CTAB) into .GRO Justin Lemkul
[gmx-users] angle/distance/position restraints in alchemical free energy calculation Justin Lemkul
[gmx-users] force field / parameters for NADH, FMN Justin Lemkul
[gmx-users] pdb (CTAB) into .GRO Justin Lemkul
[gmx-users] converting .xtc into .xyz Justin Lemkul
[gmx-users] Determining a ligands permeability Justin Lemkul
[gmx-users] angle/distance/position restraints in alchemical free energy calculation Justin Lemkul
[gmx-users] non-neutral system Justin Lemkul
[gmx-users] non-neutral system Justin Lemkul
[gmx-users] Determining a ligands permeability Justin Lemkul
[gmx-users] non-neutral system Justin Lemkul
[gmx-users] Typo for atom in charmm36-jul2017 ff for residue NAI Justin Lemkul
[gmx-users] Typo for atom in charmm36-jul2017 ff for residue NAI Justin Lemkul
[gmx-users] Choosing terminals with AMBER ff Justin Lemkul
[gmx-users] Domain Decomposition Justin Lemkul
[gmx-users] Too many LINCS warnings when changed the time step Justin Lemkul
[gmx-users] Too many LINCS warnings when changed the time step Justin Lemkul
[gmx-users] Determining a ligands permeability Justin Lemkul
[gmx-users] lipid molecular director axis definition Justin Lemkul
[gmx-users] peptide ligand Justin Lemkul
[gmx-users] peptide ligand Justin Lemkul
[gmx-users] peptide ligand Justin Lemkul
[gmx-users] mobile ligand with intermolecular interactions Justin Lemkul
[gmx-users] mobile ligand with intermolecular interactions Justin Lemkul
[gmx-users] Gromacs simulation with PEG Justin Lemkul
[gmx-users] Problem using gmx wham Justin Lemkul
[gmx-users] GROMOS bond-stretching parameters Justin Lemkul
[gmx-users] mobile ligand with intermolecular interactions Justin Lemkul
[gmx-users] Permeability determination Justin Lemkul
[gmx-users] Metal interactions with proteins Justin Lemkul
[gmx-users] Metal interactions with proteins Justin Lemkul
[gmx-users] convergence of PMF Justin Lemkul
[gmx-users] force fileds gromos and oplsaa Justin Lemkul
[gmx-users] Metal interactions with proteins Justin Lemkul
[gmx-users] how to output intramolecular pair interaction parameters Justin Lemkul
[gmx-users] Metal interactions with proteins Justin Lemkul
[gmx-users] convergence of PMF Justin Lemkul
[gmx-users] convergence of PMF Justin Lemkul
[gmx-users] Determining the cut offs more than half of the box Justin Lemkul
[gmx-users] CgenFF conversion failed Justin Lemkul
[gmx-users] CgenFF conversion failed Justin Lemkul
[gmx-users] Turning off electrostatics between protein and water, then protein and protein Justin Lemkul
[gmx-users] Energy analysis Justin Lemkul
[gmx-users] Inconsistency in units of virtual sites? Justin Lemkul
[gmx-users] Problem with G_WHAM and -bsprof command Justin Lemkul
[gmx-users] Metal interactions with proteins Justin Lemkul
[gmx-users] Metal interactions with proteins Justin Lemkul
[gmx-users] Metal interactions with proteins Justin Lemkul
[gmx-users] Fatal error: Invalid pairs type 63 Justin Lemkul
[gmx-users] How to view actual parameters of the force fileds in the tpr file in gromacs after grompp? Justin Lemkul
[gmx-users] overlapped parameters Justin Lemkul
[gmx-users] my modified residue falls apart after MD Justin Lemkul
[gmx-users] my modified residue falls apart after MD Justin Lemkul
[gmx-users] my modified residue falls apart after MD Justin Lemkul
[gmx-users] Topology file of molecule Justin Lemkul
[gmx-users] Does RMSD only consider the "relative" coordinate changes for the selected group? Justin Lemkul
[gmx-users] how to checkpoint per steps Justin Lemkul
[gmx-users] Does RMSD only consider the "relative" coordinate changes for the selected group? Justin Lemkul
[gmx-users] Problem to compute interaction energy between different groups Justin Lemkul
[gmx-users] Umbrella sampling Justin Lemkul
[gmx-users] Umbrella sampling Justin Lemkul
[gmx-users] umbrella sampling Justin Lemkul
[gmx-users] Umbrella sampling Justin Lemkul
[gmx-users] umbrella sampling Justin Lemkul
[gmx-users] how to restrain secondary structure? Justin Lemkul
[gmx-users] Umbrella sampling Justin Lemkul
[gmx-users] how to restrain secondary structure? Justin Lemkul
[gmx-users] Regarding use of g_x2top utility in Gromacs Justin Lemkul
[gmx-users] Regarding use of g_x2top utility in Gromacs Justin Lemkul
[gmx-users] Regarding use of g_x2top utility in Gromacs Justin Lemkul
[gmx-users] Umbrella sampling Justin Lemkul
[gmx-users] my modified residue falls apart after MD Justin Lemkul
[gmx-users] my modified residue falls apart after MD Justin Lemkul
[gmx-users] virtual site connected to dummy massive site Justin Lemkul
[gmx-users] Umbrella Sampling Justin Lemkul
[gmx-users] Umbrella Sampling Justin Lemkul
[gmx-users] cmap Justin Lemkul
[gmx-users] .cpt file Justin Lemkul
[gmx-users] cmap Justin Lemkul
[gmx-users] pH dependent simulation Justin Lemkul
[gmx-users] pH dependent simulation Justin Lemkul
[gmx-users] Pdb files generated on Lincs warning Justin Lemkul
[gmx-users] Fatal error in grompp Justin Lemkul
[gmx-users] Pdb2gmx melts molecules due to bad distances Justin Lemkul
[gmx-users] Not enough memory. Failed to realloc Justin Lemkul
[gmx-users] Not enough memory. Failed to realloc Justin Lemkul
[gmx-users] Fatal error in grompp Justin Lemkul
[gmx-users] Not enough memory. Failed to realloc Justin Lemkul
[gmx-users] Umbrella sampling Justin Lemkul
[gmx-users] Metal-Protein interactions Justin Lemkul
[gmx-users] Umbrella sampling Justin Lemkul
[gmx-users] Metal-Protein interactions Justin Lemkul
[gmx-users] Acetylated histone with DNA Justin Lemkul
[gmx-users] Average data files with gmx analyze Justin Lemkul
[gmx-users] gmx distance,umbrella sampling Justin Lemkul
[gmx-users] umbrella sampling Justin Lemkul
[gmx-users] water molecule cannot be settled Justin Lemkul
[gmx-users] mdrun (nvt.mdp) wouldn't work Justin Lemkul
[gmx-users] There is no domain decomposition for n nodes that is compatible with the given box and a minimum cell size of x nm Justin Lemkul
[gmx-users] water molecule cannot be settled Justin Lemkul
[gmx-users] Distances calculation in umbrella sampling Justin Lemkul
[gmx-users] Handling Periodic Boundary Conditions Lovas, Sandor
[gmx-users] Workstation configuration advices? Magnus Lundborg
[gmx-users] Topology file of molecule Magnus Lundborg
[gmx-users] my modified residue falls apart after MD MD
[gmx-users] my modified residue falls apart after MD MD
[gmx-users] my modified residue falls apart after MD MD
[gmx-users] my modified residue falls apart after MD MD
[gmx-users] my modified residue falls apart after MD MD
[gmx-users] my modified residue falls apart after MD MD
[gmx-users] cmap MD
[gmx-users] cmap MD
[gmx-users] water molecule cannot be settled MD
[gmx-users] mdrun (nvt.mdp) wouldn't work MD
[gmx-users] There is no domain decomposition for n nodes that is compatible with the given box and a minimum cell size of x nm MD
[gmx-users] water molecule cannot be settled MD
[gmx-users] water molecule cannot be settled MD
[gmx-users] Problem to compute interaction energy between different groups ARNAB MUKHERJEE
[gmx-users] using gmx density for making a radial density plot of a vesicle SRINIVAS MUSHNOORI
[gmx-users] how to set hetrodimer for MD Simulation Erik Marklund
[gmx-users] Najam Najamuddin Memon
[gmx-users] reliability of PMF abhisek Mondal
[gmx-users] convergence of PMF abhisek Mondal
[gmx-users] convergence of PMF abhisek Mondal
[gmx-users] convergence of PMF abhisek Mondal
[gmx-users] convergence of PMF abhisek Mondal
[gmx-users] Fatal error in grompp Saumyak Mukherjee
[gmx-users] Fatal error in grompp Saumyak Mukherjee
[gmx-users] Regarding calculating the water orientation profile Dilip H N
[gmx-users] Regarding calculating the water orientation profile Dilip H N
[gmx-users] Regarding calculating the water orientation profile Dilip H N
[gmx-users] Regarding calculating the water orientation profile Dilip H N
[gmx-users] gmx solvate problem Alexandr Nasedkin
[gmx-users] Regarding use of g_x2top utility in Gromacs Alexandr Nasedkin
[gmx-users] Regarding use of g_x2top utility in Gromacs Alexandr Nasedkin
[gmx-users] Regarding use of g_x2top utility in Gromacs Alexandr Nasedkin
[gmx-users] Simulation on multi nodes performance Alexandr Nasedkin
[gmx-users] Handling Periodic Boundary Conditions Pandya, Akash
[gmx-users] Regarding use of g_x2top utility in Gromacs Rakesh Pant
[gmx-users] Regarding use of g_x2top utility in Gromacs Rakesh Pant
[gmx-users] Regarding use of g_x2top utility in Gromacs Rakesh Pant
[gmx-users] Regarding use of g_x2top utility in Gromacs Rakesh Pant
[gmx-users] Regarding use of g_x2top utility in Gromacs Rakesh Pant
[gmx-users] Regarding use of g_x2top utility in Gromacs Rakesh Pant
[gmx-users] Domain Decomposition Shraddha Parate
[gmx-users] Domain Decomposition Shraddha Parate
[gmx-users] Applying an electric field on lipids Sithara Perera
[gmx-users] Applying an electric field on lipids Sithara Perera
[gmx-users] Applying an electric field on lipids Sithara Perera
[gmx-users] Software for PDB input for GROMACS Thomas Piggot
[gmx-users] Inconsistency in units of virtual sites? Douwe Pollmann
[gmx-users] Inconsistency in units of virtual sites? Douwe Pollmann
[gmx-users] Inconsistency in units of virtual sites? Douwe Pollmann
[gmx-users] dipole on an atom Faezeh Pousaneh
[gmx-users] dipole on an atom Faezeh Pousaneh
[gmx-users] dipole on an atom Faezeh Pousaneh
[gmx-users] non-neutral system Faezeh Pousaneh
[gmx-users] non-neutral system Faezeh Pousaneh
[gmx-users] non-neutral system Faezeh Pousaneh
[gmx-users] dipole on an atom Faezeh Pousaneh
[gmx-users] dipole on an atom Faezeh Pousaneh
[gmx-users] dipole on an atom Faezeh Pousaneh
[gmx-users] only interaction inside the molecule Faezeh Pousaneh
[gmx-users] only interaction inside the molecule Faezeh Pousaneh
[gmx-users] GROMOS bond-stretching parameters Faezeh Pousaneh
[gmx-users] GROMOS bond-stretching parameters Faezeh Pousaneh
[gmx-users] force fileds gromos and oplsaa Faezeh Pousaneh
[gmx-users] force fileds gromos and oplsaa Faezeh Pousaneh
[gmx-users] (no subject) Faezeh Pousaneh
[gmx-users] virtual site, dummy massive site Faezeh Pousaneh
[gmx-users] virtual site, dummy massive site LJ interactions Faezeh Pousaneh
[gmx-users] c_6 and c_12 to zero Faezeh Pousaneh
[gmx-users] virtual site connected to dummy massive site Faezeh Pousaneh
[gmx-users] virtual site connected to dummy massive site Faezeh Pousaneh
[gmx-users] virtual site connected to dummy massive site Faezeh Pousaneh
[gmx-users] virtual site connected to dummy massive site Faezeh Pousaneh
[gmx-users] virtual site connected to dummy massive site Faezeh Pousaneh
[gmx-users] virtual site connected to dummy massive site Faezeh Pousaneh
[gmx-users] virtual site connected to dummy massive site Faezeh Pousaneh
[gmx-users] Determining a ligands permeability Chetan Puri
[gmx-users] Determining a ligands permeability Chetan Puri
[gmx-users] Permeability determination Chetan Puri
[gmx-users] Permeability determination Chetan Puri
[gmx-users] Workstation configuration advices? Szilárd Páll
[gmx-users] mdrun GPU Szilárd Páll
[gmx-users] gmx solvate problem G R
[gmx-users] quasi-harmonic entropy calculation Nivedita Rai
[gmx-users] force field for selinomethionine? Vytautas Rakeviius
[gmx-users] force field for selinomethionine? Vytautas Rakeviius
[gmx-users] pdb (CTAB) into .GRO Vytautas Rakeviius
[gmx-users] water molecule cannot be settled during minimization!!!! Vytautas Rakeviius
[gmx-users] water molecule cannot be settled during minimization!!!! Vytautas Rakeviius
[gmx-users] lipid molecular director axis definition Mohsen Ramezanpour
[gmx-users] lipid molecular director axis definition Mohsen Ramezanpour
[gmx-users] lipid molecular director axis definition Mohsen Ramezanpour
[gmx-users] tabulated pair interactions file format Srinivasa Ramisetti
[gmx-users] tabulated pair interactions file format Srinivasa Ramisetti
[gmx-users] how to output intramolecular pair interaction parameters Srinivasa Ramisetti
[gmx-users] tabulated pair interactions file format Srinivasa Ramisetti
[gmx-users] how to output intramolecular pair interaction parameters Srinivasa Ramisetti
[gmx-users] how to output intramolecular pair interaction parameters Srinivasa Ramisetti
[gmx-users] how to output intramolecular pair interaction parameters Srinivasa Ramisetti
[gmx-users] how to output intramolecular pair interaction parameters Srinivasa Ramisetti
[gmx-users] how to output intramolecular pair interaction parameters Srinivasa Ramisetti
[gmx-users] short range electrostatic cutoff Adam Rettig
[gmx-users] Umbrella Sampling Roja
[gmx-users] Umbrella sampling Rose
[gmx-users] Distances calculation in umbrella sampling Rose
[gmx-users] equal systems Amin Rouy
[gmx-users] Metal interactions with proteins RAHUL SURESH
[gmx-users] Metal interactions with proteins RAHUL SURESH
[gmx-users] Metal interactions with proteins RAHUL SURESH
[gmx-users] Metal interactions with proteins RAHUL SURESH
[gmx-users] Metal interactions with proteins RAHUL SURESH
[gmx-users] Metal interactions with proteins RAHUL SURESH
[gmx-users] Metal interactions with proteins RAHUL SURESH
[gmx-users] Fatal error: Invalid pairs type 63 RAHUL SURESH
[gmx-users] Fatal error: Invalid pairs type 63 RAHUL SURESH
[gmx-users] Fatal error: Invalid pairs type 63 RAHUL SURESH
[gmx-users] Not enough memory. Failed to realloc RAHUL SURESH
[gmx-users] Not enough memory. Failed to realloc RAHUL SURESH
[gmx-users] Not enough memory. Failed to realloc RAHUL SURESH
[gmx-users] Not enough memory. Failed to realloc RAHUL SURESH
[gmx-users] Not enough memory. Failed to realloc RAHUL SURESH
[gmx-users] Metal-Protein interactions RAHUL SURESH
[gmx-users] Not enough memory. Failed to realloc RAHUL SURESH
[gmx-users] Metal-Protein interactions RAHUL SURESH
[gmx-users] Metal-Protein interactions RAHUL SURESH
[gmx-users] Workstation configuration advices? Javier Luque Di Salvo
[gmx-users] Performance test Javier Luque Di Salvo
[gmx-users] pdb (CTAB) into .GRO Adriano Santana Sanchez
[gmx-users] GROMACS 2018 first beta released Åke Sandgren
[gmx-users] pdb (CTAB) into .GRO Smith, Micholas D.
[gmx-users] pdb (CTAB) into .GRO Smith, Micholas D.
[gmx-users] non-neutral system Smith, Micholas D.
[gmx-users] gmx solvate problem Smith, Micholas D.
[gmx-users] convergence of PMF Smith, Micholas D.
[gmx-users] how to output intramolecular pair interaction parameters Smith, Micholas D.
[gmx-users] CNT Deformation after Energy Minimization Aishwarya Smriti
[gmx-users] CNT Deformation after Energy Minimization Aishwarya Smriti
[gmx-users] CNT Deformation after Energy Minimization Aishwarya Smriti
[gmx-users] CNT Deformation after Energy Minimization Aishwarya Smriti
[gmx-users] Problem in calculating static dielectric constant of Lysozymes David van der Spoel
[gmx-users] dipole on an atom David van der Spoel
[gmx-users] dipole on an atom David van der Spoel
[gmx-users] dipole on an atom David van der Spoel
[gmx-users] walls and E-z David van der Spoel
[gmx-users] Problem in calculating static dielectric constant of Lysozymes David van der Spoel
[gmx-users] Ewald summation in 2 dimensions with correction David van der Spoel
[gmx-users] Regarding use of g_x2top utility in Gromacs David van der Spoel
[gmx-users] Two questions: LAMMPS to gromacs, Test particle insertion Arun Srikanth
[gmx-users] Problem with G_WHAM and -bsprof command ABEL Stephane
[gmx-users] Problem with G_WHAM and -bsprof command (Justin Lemkul) ABEL Stephane
[gmx-users] force field for selinomethionine? Seera Suryanarayana
[gmx-users] how to do neutralization? Seera Suryanarayana
[gmx-users] water molecule cannot be settled during minimization!!!! Seera Suryanarayana
[gmx-users] Two questions: LAMMPS to gromacs, Test particle insertion Matt Thompson
[gmx-users] Cut-off radius larger than the box length for Deform option? Surya Prakash Tiwari
[gmx-users] Cut-off radius larger than the box length for Deform option? Surya Prakash Tiwari
[gmx-users] Compilation error - Gromacs 2016.4 Hoa Trinh
[gmx-users] Compilation error - Gromacs 2016.4 Hoa Trinh
[gmx-users] gmx wham problem Vasiliu Tudor
[gmx-users] grompp/COM Pulling- Is number of pull groups an issue, an issue with the free energy of the molecule, or is there a limit to the size of the whole structure? Shaun Tung
[gmx-users] Workstation configuration advices? Timofey Tyugashev
[gmx-users] Metal Ion Modelling Quyen V. Vu
[gmx-users] osmolytes box generation in gromacs Dallas Warren
[gmx-users] water molecule cannot be settled during minimization!!!! Dallas Warren
[gmx-users] Water molecule error Dallas Warren
[gmx-users] Gromacs simulation with PEG Dallas Warren
[gmx-users] Energy analysis Dallas Warren
[gmx-users] CNT Deformation after Energy Minimization Dallas Warren
[gmx-users] CNT Deformation after Energy Minimization Dallas Warren
[gmx-users] CNT Deformation after Energy Minimization Dallas Warren
[gmx-users] gmx angle memory consumption Dallas Warren
[gmx-users] Build thin film. Dallas Warren
[gmx-users] Problem on continuing MD YanhuaOuyang
[gmx-users] Problem on continuing MD YanhuaOuyang
[gmx-users] mdrun GPU Ragothaman Yennamalli
[gmx-users] mobile ligand with intermolecular interactions Ahmet Yildirim
[gmx-users] mobile ligand with intermolecular interactions Ahmet Yildirim
[gmx-users] mobile ligand with intermolecular interactions Ahmet Yildirim
[gmx-users] mobile ligand with intermolecular interactions Ahmet Yildirim
[gmx-users] Energy analysis Amir Zeb
[gmx-users] Energy analysis Amir Zeb
[gmx-users] Energy analysis Amir Zeb
[gmx-users] Distances calculation in umbrella sampling Amir Zeb
[gmx-users] Distances calculation in umbrella sampling Amir Zeb
[gmx-users] Pİezoelectricity analyse ali akgün
[gmx-users] Pressure Fluactiation ali akgün
[gmx-users] Pressure Fluactiation ali akgün
[gmx-users] Pressure Fluactiation ali akgün
[gmx-users] Build thin film. ali akgün
[gmx-users] Build thin film. ali akgün
[gmx-users] Pressure through one direction ali akgün
[gmx-users] Writing pdb snapshot with charge from gro trajectory Dawid das
[gmx-users] Writing pdb snapshot with charge from gro trajectory Dawid das
[gmx-users] covariance map for all residues marzieh dehghan
[gmx-users] Average data files with gmx analyze mario at exactas.unlpam.edu.ar
[gmx-users] Average data files with gmx analyze mario at exactas.unlpam.edu.ar
[gmx-users] Restarting simulation from not last checkpoint but previous to last check point atb files
[gmx-users] Restarting simulation from not last checkpoint but previous to last check point atb files
[gmx-users] Pdb files generated on Lincs warning atb files
[gmx-users] Protein almost detaching from the micellar core soumadwip ghosh
[gmx-users] Regarding calculating the water orientation profile soumadwip ghosh
[gmx-users] Radius of gyration mohamed mehana
[gmx-users] question of perturbing order in single topology FEP, gromacs asaffarhi at post.tau.ac.il
[gmx-users] question of perturbing order in single topology FEP, gromacs asaffarhi at post.tau.ac.il
[gmx-users] Fwd: Amino acids rose rahmani
[gmx-users] Amino Acids rose rahmani
[gmx-users] Amino Acids rose rahmani
[gmx-users] Amino Acids rose rahmani
[gmx-users] how to do neutralization? rose rahmani
[gmx-users] Amino Acids rose rahmani
[gmx-users] .coordinate(gro) file rose rahmani
[gmx-users] .coordinate(gro) file rose rahmani
[gmx-users] .coordinate(gro) file rose rahmani
[gmx-users] Umbrella Sampling rose rahmani
[gmx-users] Umbrella Sampling rose rahmani
[gmx-users] Umbrella Sampling rose rahmani
[gmx-users] Umbrella Sampling rose rahmani
[gmx-users] Umbrella sampling rose rahmani
[gmx-users] umbrella sampling rose rahmani
[gmx-users] Umbrella sampling rose rahmani
[gmx-users] umbrella sampling rose rahmani
[gmx-users] Umbrella sampling rose rahmani
[gmx-users] umbrella sampling rose rahmani
[gmx-users] Umbrella sampling rose rahmani
[gmx-users] version 16 of check point file rose rahmani
[gmx-users] Umbrella Sampling rose rahmani
[gmx-users] umbrella sampling rose rahmani
[gmx-users] umbrella sampling rose rahmani
[gmx-users] .cpt file rose rahmani
[gmx-users] Umbrella sampling rose rahmani
[gmx-users] Umbrella sampling rose rahmani
[gmx-users] umbrella sampling rose rahmani
[gmx-users] gmx distance,umbrella sampling rose rahmani
[gmx-users] umbrella sampling rose rahmani
[gmx-users] angle/distance/position restraints in alchemical free energy calculation minky son
[gmx-users] angle/distance/position restraints in alchemical free energy calculation minky son
[gmx-users] angle/distance/position restraints in alchemical free energy calculation minky son
[gmx-users] Gmx minimdist farial tavakoli
[gmx-users] peptide ligand farial tavakoli
[gmx-users] peptide ligand farial tavakoli
[gmx-users] peptide ligand farial tavakoli
[gmx-users] peptide ligand farial tavakoli
[gmx-users] G-mmpbsa farial tavakoli
[gmx-users] pH dependent simulation zaved at tezu.ernet.in
[gmx-users] gromacs.org_gmx-users Digest, Vol 163, Issue 116 zaved at tezu.ernet.in
[gmx-users] gromacs.org_gmx-users Digest, Vol 163, Issue 116 zaved at tezu.ernet.in
[gmx-users] How to view actual parameters of the force fileds in the tpr file in gromacs after grompp? weiqc
[gmx-users] continue to calculation error 王珍

Last message date: Thu Nov 30 18:17:32 CET 2017
Archived on: Thu Nov 30 18:17:34 CET 2017

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