August 2014 Archives by date

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Starting: Fri Aug 1 03:15:28 CEST 2014
Ending: Sun Aug 31 23:15:01 CEST 2014
Messages: 798

[gmx-users] hints for core/shell optimization? Justin Lemkul
[gmx-users] How to modify the rtp file for graphene? Andy Chao
[gmx-users] g_tcaf error message Andy Chao
[gmx-users] How to modify the rtp file for graphene? Justin Lemkul
[gmx-users] g_tcaf error message Justin Lemkul
[gmx-users] g_select position variables Cara Kreck
[gmx-users] Error occurs when compiling gromacs using vtcc Theodore Si
[gmx-users] hints for core/shell optimization? Tamas Karpati
[gmx-users] Steve xiexiaobin at sjtu.edu.cn
[gmx-users] hints for core/shell optimization? Justin Lemkul
[gmx-users] gromacs.org_gmx-users Digest, Vol 123, Issue 139 Cyrus Djahedi
[gmx-users] glucosidic angles Cyrus Djahedi
[gmx-users] Steve Mark Abraham
[gmx-users] Can I expect numerical reproducibility between Gromacs 4.6 and Gromacs 5 ms
[gmx-users] Can I expect numerical reproducibility between Gromacs 4.6 and Gromacs 5 Mark Abraham
[gmx-users] glucosidic angles Justin Lemkul
[gmx-users] Error in methanol simulation Deepak Ojha
[gmx-users] Error in methanol simulation Justin Lemkul
[gmx-users] Any way to use GROMACS 4.6.x and 5 together Bin Liu
[gmx-users] Any way to use GROMACS 4.6.x and 5 together Justin Lemkul
[gmx-users] Error during Energy minimization Deepak Ojha
[gmx-users] Error during Energy minimization Justin Lemkul
[gmx-users] Error in methanol simulation Dr. Vitaly Chaban
[gmx-users] Any way to use GROMACS 4.6.x and 5 together massimo sandal
[gmx-users] Licam Fe parameters Nikolaos Michelarakis
[gmx-users] Multiple parameter entries in itp with the same name Andrew DeYoung
[gmx-users] Multiple parameter entries in itp with the same name Justin Lemkul
[gmx-users] hints for core/shell optimization? (Tamas Karpati) Mikhail Stukan
[gmx-users] g_membed error - Trying to remove more lipid molecules than there are in the membrane Carlos Navarrro Retamal
[gmx-users] g_membed error - Trying to remove more lipid molecules than there are in the membrane Carlos Navarrro Retamal
[gmx-users] Multiple parameter entries in itp with the same name Mark Abraham
[gmx-users] Problem with g_chi options Florian Sittel
[gmx-users] Error with tabulated potential and tip4p water model Udaya Dahal
[gmx-users] Output help Marco Rougeth
[gmx-users] Error with tabulated potential and tip4p water model Mark Abraham
[gmx-users] Gromacs help Tuhin Samanta
[gmx-users] Gromacs help Tsjerk Wassenaar
[gmx-users] Gromacs help Tuhin Samanta
[gmx-users] Using g_dipoles to calculate dipole auto-correlation function James Zhu
[gmx-users] Any way to use GROMACS 4.6.x and 5 together Tamas Karpati
[gmx-users] Error in inflategro.pl neha bharti
[gmx-users] Any way to use GROMACS 4.6.x and 5 together Mark Abraham
[gmx-users] Any way to use GROMACS 4.6.x and 5 together Tamas Karpati
[gmx-users] Error with tabulated potential and tip4p water model Udaya Dahal
[gmx-users] Output help Victor Rosas Garcia
[gmx-users] Graphene topology file #SUKRITI GUPTA#
[gmx-users] pressure of NPT simulation after NVT simulation ibrahim khalil
[gmx-users] Output help Justin Lemkul
[gmx-users] Error in inflategro.pl Justin Lemkul
[gmx-users] Graphene topology file Justin Lemkul
[gmx-users] pressure of NPT simulation after NVT simulation Justin Lemkul
[gmx-users] Graphene topology file Justin Lemkul
[gmx-users] Output help Justin Lemkul
[gmx-users] Graphene topology file Justin Lemkul
[gmx-users] Graphene topology file Justin Lemkul
[gmx-users] Warning in the Tabulated potential. Udaya Dahal
[gmx-users] Protein simulation including ligand with Fe(III) Nikolaos Michelarakis
[gmx-users] Output help Marco Rougeth
[gmx-users] Output help Mark Abraham
[gmx-users] Protein simulation including ligand with Fe(III) Justin Lemkul
[gmx-users] Output help Marco Rougeth
[gmx-users] Output help Marco Rougeth
[gmx-users] pdb2gmx cannot generate the right residue and atom numbers WH
[gmx-users] Performance of beowulf cluster Abhishek Acharya
[gmx-users] Error while running InflateGRO File neha bharti
[gmx-users] pdb2gmx cannot generate the right residue and atom numbers João Martins
[gmx-users] Performance of beowulf cluster Mirco Wahab
[gmx-users] Why is there a NxN VdW [F] on a separate line? Theodore Si
[gmx-users] Umbrella Sampling - no PMF plateau Steven Neumann
[gmx-users] error when trying to continue a simulation Sudharsan Sridharan
[gmx-users] charged & uncharged ligand shahab shariati
[gmx-users] Performance of beowulf cluster Szilárd Páll
[gmx-users] Protein simulation including ligand with Fe(III) Nikolaos Michelarakis
[gmx-users] treatment of electrostatics in vaccum Sanku M
[gmx-users] Why is there a NxN VdW [F] on a separate line? Mark Abraham
[gmx-users] error when trying to continue a simulation Mark Abraham
[gmx-users] pdb2gmx cannot generate the right residue and atom numbers Mark Abraham
[gmx-users] pdb2gmx cannot generate the right residue and atom numbers Mark Abraham
[gmx-users] Error with tabulated potential and tip4p water model Mark Abraham
[gmx-users] a gromacs feature to do TMD like simulation mahboobe sadr
[gmx-users] Umbrella Sampling - no PMF plateau Brian Yoo
[gmx-users] Error with tabulated potential and tip4p water model Udaya Dahal
[gmx-users] Performance of beowulf cluster Abhi Acharya
[gmx-users] (no subject) Balasubramanian Suriyanarayanan
[gmx-users] charged & uncharged ligand Justin Lemkul
[gmx-users] Protein simulation including ligand with Fe(III) Justin Lemkul
[gmx-users] treatment of electrostatics in vaccum Justin Lemkul
[gmx-users] (no subject) Justin Lemkul
[gmx-users] Cluster size and aggregation number calculation Praveen Kumar
[gmx-users] Cluster size and aggregation number calculation Justin Lemkul
[gmx-users] Error while running InflateGRO File Justin Lemkul
[gmx-users] Simulation of Glass Surfaces? AJ Lanphere
[gmx-users] Simulation of Glass Surfaces? AJ Lanphere
[gmx-users] Fwd: k.sunny wants to share a link | Gromacs sunny rajapal
[gmx-users] New residue in FF does not bond to others. Dawid das
[gmx-users] Simulation of Glass Surfaces? Justin Lemkul
[gmx-users] GBSA + infinite cutoff + GPU in GMX5? Sandeep Somani
[gmx-users] Normalization In RDF, GROMACS Haiyang Zhao
[gmx-users] Restrain the COM of a group of atoms zifeng li
[gmx-users] New residue in FF does not bond to others. Justin Lemkul
[gmx-users] New residue in FF does not bond to others. Justin Lemkul
[gmx-users] GBSA + infinite cutoff + GPU in GMX5? Justin Lemkul
[gmx-users] Umbrella Sampling - no PMF plateau Steven Neumann
[gmx-users] Why is there a NxN VdW [F] on a separate line? Theodore Si
[gmx-users] Velocity Distribution Calculation 朱文鹏
[gmx-users] GBSA + infinite cutoff + GPU in GMX5? Sandeep Somani
[gmx-users] Why is there a NxN VdW [F] on a separate line? Theodore Si
[gmx-users] Error in Ligand position restraints neha bharti
[gmx-users] atoms are not part of any of the T-Coupling groups Nidhi Katyal
[gmx-users] Suggestions for Gromacs Perfomance Dinesh Mali
[gmx-users] Error in system_inflate.gro coordinates does not match RINU KHATTRI
[gmx-users] Pressures after NPT ibrahim khalil
[gmx-users] Error in system_inflate.gro coordinates does not match RINU KHATTRI
[gmx-users] User-PME O'Neill, David
[gmx-users] Simulation of Glass Surfaces? AJ Lanphere
[gmx-users] Simulation of Glass Surfaces? AJ Lanphere
[gmx-users] Simulation of Glass Surfaces? Justin Lemkul
[gmx-users] Protein simulation including ligand with Fe(III) Nikolaos Michelarakis
[gmx-users] Pressures after NPT Justin Lemkul
[gmx-users] Protein simulation including ligand with Fe(III) Nikolaos Michelarakis
[gmx-users] Pressures after NPT Justin Lemkul
[gmx-users] Simulation of Glass Surfaces? AJ Lanphere
[gmx-users] Simulation of Glass Surfaces? Justin Lemkul
[gmx-users] Error in Ligand position restraints Justin Lemkul
[gmx-users] atoms are not part of any of the T-Coupling groups Justin Lemkul
[gmx-users] Protein simulation including ligand with Fe(III) Justin Lemkul
[gmx-users] Simulation of Glass Surfaces? AJ Lanphere
[gmx-users] Why is there a NxN VdW [F] on a separate line? Mark Abraham
[gmx-users] User-PME Mark Abraham
[gmx-users] Why is there a NxN VdW [F] on a separate line? Mark Abraham
[gmx-users] Simulation of Glass Surfaces? Justin Lemkul
[gmx-users] Protein simulation including ligand with Fe(III) Nikolaos Michelarakis
[gmx-users] Protein simulation including ligand with Fe(III) Justin Lemkul
[gmx-users] User-PME O'Neill, David
[gmx-users] User-PME O'Neill, David
[gmx-users] Simulation of Glass Surfaces? AJ Lanphere
[gmx-users] New residue in FF does not bond to others. Dawid das
[gmx-users] New residue in FF does not bond to others. Dawid das
[gmx-users] Any way to use GROMACS 4.6.x and 5 together Bin Liu
[gmx-users] New residue in FF does not bond to others. Justin Lemkul
[gmx-users] Protein simulation including ligand with Fe(III) Nikolaos Michelarakis
[gmx-users] New residue in FF does not bond to others. Justin Lemkul
[gmx-users] New residue in FF does not bond to others. Dawid das
[gmx-users] New residue in FF does not bond to others. Dawid das
[gmx-users] Protein simulation including ligand with Fe(III) Justin Lemkul
[gmx-users] Protein simulation including ligand with Fe(III) Justin Lemkul
[gmx-users] New residue in FF does not bond to others. Justin Lemkul
[gmx-users] New residue in FF does not bond to others. Dawid das
[gmx-users] New residue in FF does not bond to others. Dawid das
[gmx-users] gmx 4.6.6: rvdw == rcoulomb for Verlet lists David Dotson
[gmx-users] pdb2gmx cannot generate the right residue and atom numbers WH
[gmx-users] New residue in FF does not bond to others. Justin Lemkul
[gmx-users] gmx 4.6.6: rvdw == rcoulomb for Verlet lists Justin Lemkul
[gmx-users] ligand binding Meenakshi Rajput
[gmx-users] gmx 4.6.6: rvdw == rcoulomb for Verlet lists David Dotson
[gmx-users] pdb2gmx cannot generate the right residue and atom numbers Mark Abraham
[gmx-users] User-PME Mark Abraham
[gmx-users] atoms are not part of any of the T-Coupling groups Nidhi Katyal
[gmx-users] Spherical Averaging (Debye formulation) in SAXS calculation! Anjaiah Nalaparaju
[gmx-users] Gromacs 5.0 installation Fatemeh Dabbagh
[gmx-users] How to profile GMX? Theodore Si
[gmx-users] how to write in a script? Albert
[gmx-users] how to write in a script? Chandan Choudhury
[gmx-users] how to write in a script? Albert
[gmx-users] What files should I delete after simulation? Batdorj Batsaikhan
[gmx-users] how to write in a script? João Henriques
[gmx-users] how to write in a script? Albert
[gmx-users] can we use Area per lipid: 1.00 nm^2 neha bharti
[gmx-users] atoms are not part of any of the T-Coupling groups Justin Lemkul
[gmx-users] can we use Area per lipid: 1.00 nm^2 Justin Lemkul
[gmx-users] Velocity Distribution Calculation 朱文鹏
[gmx-users] ligand binding Justin Lemkul
[gmx-users] Velocity Distribution Calculation Justin Lemkul
[gmx-users] Restrain the COM of a reference group in Umbrella sampling zifeng li
[gmx-users] Gromacs 5.0 installation Dan Sponseller
[gmx-users] ligand binding Meenakshi Rajput
[gmx-users] how to write in a script? Maurício Menegatti Rigo
[gmx-users] how to write in a script? João Henriques
[gmx-users] New residue in FF does not bond to others. Dawid das
[gmx-users] Eigenvalues not saved from gmx covar in GROMACS 5 Steven Morgan
[gmx-users] Nose-Hoover + Parrinello Rahman reduces density of liquid phase as compared to Berendsen thermostat + barostat Yip Yew Mun
[gmx-users] What files do not necessary for analysis? Batdorj Batsaikhan
[gmx-users] error with genion shahab shariati
[gmx-users] error with genion Dallas Warren
[gmx-users] Are there some environment variables not valid anymore? Theodore Si
[gmx-users] Charmm to gromacs Abu Naser
[gmx-users] How to use Gromacs toolkit to analyse streaming velocity profile in NEMD Junfang.Zhang at csiro.au
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Theodore Si
[gmx-users] Positive potential energy during Energy minimization step neha bharti
[gmx-users] can we use AMBER12 FF? Albert
[gmx-users] ligand binding Justin Lemkul
[gmx-users] New residue in FF does not bond to others. Justin Lemkul
[gmx-users] Eigenvalues not saved from gmx covar in GROMACS 5 Justin Lemkul
[gmx-users] Charmm to gromacs Justin Lemkul
[gmx-users] Positive potential energy during Energy minimization step Justin Lemkul
[gmx-users] Are there some environment variables not valid anymore? Justin Lemkul
[gmx-users] Are there some environment variables not valid anymore? Justin Lemkul
[gmx-users] New residue in FF does not bond to others. Dawid das
[gmx-users] New residue in FF does not bond to others. Justin Lemkul
[gmx-users] New residue in FF does not bond to others. Dawid das
[gmx-users] New residue in FF does not bond to others. Justin Lemkul
[gmx-users] New residue in FF does not bond to others. Dawid das
[gmx-users] Eigenvalues not saved from gmx covar in GROMACS 5 Tsjerk Wassenaar
[gmx-users] g_wham cycl or periodic ANDRES ADOLFO ORTEGA GUERRERO
[gmx-users] g_wham cycl or periodic Justin Lemkul
[gmx-users] Lysozyme-Water Tutorial problem : em.tpr Agnivo Gosai
[gmx-users] Lysozyme-Water Tutorial problem : em.tpr Justin Lemkul
[gmx-users] Nose-Hoover + Parrinello Rahman reduces density of liquid phase as compared to Berendsen thermostat + barostat Mark Abraham
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Mark Abraham
[gmx-users] can we use AMBER12 FF? Mark Abraham
[gmx-users] Charmm to gromacs Abu Naser
[gmx-users] Can I delete trr file? Batdorj Batsaikhan
[gmx-users] error with genion Tsjerk Wassenaar
[gmx-users] Charmm to gromacs Justin Lemkul
[gmx-users] Can I delete trr file? Justin Lemkul
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Theodore Si
[gmx-users] Can I delete trr file? Batdorj Batsaikhan
[gmx-users] Charmm to gromacs Abu Naser
[gmx-users] Charmm to gromacs Justin Lemkul
[gmx-users] Charmm to gromacs Abu Naser
[gmx-users] Can I delete trr file? DASARI NAGARAJ
[gmx-users] gromacs.org_gmx-users Digest, Vol 124, Issue 40 Agnivo Gosai
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Mark Abraham
[gmx-users] Can I delete trr file? Mark Abraham
[gmx-users] Limiting amount of data Gromacs prints out Jackson Chief Elk
[gmx-users] Limiting amount of data Gromacs prints out Mark Abraham
[gmx-users] Regarding simulation analysis and free energy calculation rama david
[gmx-users] nvt error Prajisha Sujaya
[gmx-users] Lennard jones and bonded opls aa parameters for sulfate ions #SUKRITI GUPTA#
[gmx-users] nvt error rama david
[gmx-users] nvt error Justin Lemkul
[gmx-users] Regarding simulation analysis and free energy calculation Justin Lemkul
[gmx-users] martinize.py shivangi nangia
[gmx-users] martinize.py Tsjerk Wassenaar
[gmx-users] martinize.py Tsjerk Wassenaar
[gmx-users] martinize.py shivangi nangia
[gmx-users] Problem in Ligand-Protein complex in POPC neha bharti
[gmx-users] potential energy Meenakshi Rajput
[gmx-users] Water molecule near protein surface cannot be settled. Dawid das
[gmx-users] Water molecule near protein surface cannot be settled. Dawid das
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Theodore Si
[gmx-users] gromacs.org_gmx-users Digest, Vol 124, Issue 45 Pepe Sapam
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Carsten Kutzner
[gmx-users] Problem in Ligand-Protein complex in POPC Justin Lemkul
[gmx-users] potential energy Justin Lemkul
[gmx-users] Water molecule near protein surface cannot be settled. Justin Lemkul
[gmx-users] potential energy Meenakshi Rajput
[gmx-users] potential energy Justin Lemkul
[gmx-users] Water molecule near protein surface cannot be settled. Dawid das
[gmx-users] Water molecule near protein surface cannot be settled. Justin Lemkul
[gmx-users] Water molecule near protein surface cannot be settled. Dawid das
[gmx-users] Water molecule near protein surface cannot be settled. Justin Lemkul
[gmx-users] Water molecule near protein surface cannot be settled. Dawid das
[gmx-users] Water molecule near protein surface cannot be settled. Justin Lemkul
[gmx-users] Water molecule near protein surface cannot be settled. Dawid das
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Mark Abraham
[gmx-users] potential energy Meenakshi Rajput
[gmx-users] Water molecule near protein surface cannot be settled. Tsjerk Wassenaar
[gmx-users] Water molecule near protein surface cannot be settled. Mark Abraham
[gmx-users] Performance of beowulf cluster Szilárd Páll
[gmx-users] Command not found after typing g_luck Kester Wong
[gmx-users] pulling force constant, pulling rate Sathish Kumar
[gmx-users] Polymer not diffusing into membrane Alex s
[gmx-users] Performance of beowulf cluster Abhi Acharya
[gmx-users] Command not found after typing g_luck Mark Abraham
[gmx-users] AVX vs AVX2 Pappu Kumar
[gmx-users] Polymer not diffusing into membrane massimo sandal
[gmx-users] Protein-ligand complex energy minimization Indu Kumari
[gmx-users] Water molecule near protein surface cannot be settled. Dawid das
[gmx-users] Problem in Ligand-Protein complex in POPC neha bharti
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Theodore Si
[gmx-users] constrain pulling Lalita Shaki
[gmx-users] potential energy Justin Lemkul
[gmx-users] constrain pulling Carsten Kutzner
[gmx-users] Protein-ligand complex energy minimization Justin Lemkul
[gmx-users] Problem in Ligand-Protein complex in POPC Justin Lemkul
[gmx-users] AVX vs AVX2 Szilárd Páll
[gmx-users] Archaeal lipid packages for Gromos 53A6 Wainwright, Josh
[gmx-users] Archaeal lipid packages for Gromos 53A6 Justin Lemkul
[gmx-users] gromacs.org_gmx-users Digest, Vol 124, Issue 55 Wainwright, Josh
[gmx-users] Archaeal lipid packages for Gromos 53A6 Justin Lemkul
[gmx-users] Iron containing structure simulation crash Nikolaos Michelarakis
[gmx-users] Archaeal lipid packages for Gromos 53A6 Wainwright, Josh
[gmx-users] Iron containing structure simulation crash Justin Lemkul
[gmx-users] Setting Non-bonded Scaling Constant for Amber FF Johnny Lu
[gmx-users] Setting Non-bonded Scaling Constant for Amber FF Justin Lemkul
[gmx-users] Iron containing structure simulation crash Nikolaos Michelarakis
[gmx-users] Iron containing structure simulation crash Nikolaos Michelarakis
[gmx-users] Iron containing structure simulation crash Justin Lemkul
[gmx-users] potential energy Meenakshi Rajput
[gmx-users] Polymer not diffusing into membrane Alex s
[gmx-users] Setting Non-bonded Scaling Constant for Amber FF Johnny Lu
[gmx-users] gromacs.org_gmx-users Digest, Vol 124, Issue 58 Nikolaos Michelarakis
[gmx-users] Archaeal lipid packages for CHARMM36 Wainwright, Josh
[gmx-users] Suggestions for Gromacs Perfomance Szilárd Páll
[gmx-users] linking lipid covalently to protein... Ozbil, Mehmet
[gmx-users] treatment of electrostatics in vaccum Erik Marklund
[gmx-users] Polymer not diffusing into membrane Justin Lemkul
[gmx-users] Iron containing structure simulation crash Justin Lemkul
[gmx-users] Archaeal lipid packages for CHARMM36 Justin Lemkul
[gmx-users] Polymer not diffusing into membrane Alex s
[gmx-users] Polymer not diffusing into membrane Justin Lemkul
[gmx-users] Polymer not diffusing into membrane Alex s
[gmx-users] potential energy Meenakshi Rajput
[gmx-users] Membrane simulations lloyd riggs
[gmx-users] Protein-ligand complex energy minimization Indu Kumari
[gmx-users] how to record log file? Albert
[gmx-users] how to record log file? Kester Wong
[gmx-users] how to record log file? Albert
[gmx-users] Problem in Ligand-Protein complex in POPC neha bharti
[gmx-users] water dynamics pratibha kapoor
[gmx-users] AVX vs AVX2 Szilárd Páll
[gmx-users] Can I make Free Energy Calculations for Protein and Water System? Batdorj Batsaikhan
[gmx-users] RMSD graph over time and g_cluster RMSD distribution seem at odds with each other ms
[gmx-users] RMSD graph over time and g_cluster RMSD distribution seem at odds with each other Tsjerk Wassenaar
[gmx-users] RMSD graph over time and g_cluster RMSD distribution seem at odds with each other ms
[gmx-users] RMSD graph over time and g_cluster RMSD distribution seem at odds with each other Tsjerk Wassenaar
[gmx-users] RMSD graph over time and g_cluster RMSD distribution seem at odds with each other ms
[gmx-users] RMSD graph over time and g_cluster RMSD distribution seem at odds with each other Justin Lemkul
[gmx-users] Can I make Free Energy Calculations for Protein and Water System? Justin Lemkul
[gmx-users] Problem in Ligand-Protein complex in POPC Justin Lemkul
[gmx-users] potential energy Justin Lemkul
[gmx-users] Polymer not diffusing into membrane Justin Lemkul
[gmx-users] RMSD graph over time and g_cluster RMSD distribution seem at odds with each other ms
[gmx-users] Polymer not diffusing into membrane Alex s
[gmx-users] error about g_bar Swapnil Kate
[gmx-users] Polymer not diffusing into membrane Justin Lemkul
[gmx-users] error about g_bar Justin Lemkul
[gmx-users] AVX vs AVX2 Bin Liu
[gmx-users] Archaeal lipid packages for CHARMM36 Wainwright, Josh
[gmx-users] Polymer not diffusing into membrane Alex s
[gmx-users] error about g_bar Justin Lemkul
[gmx-users] Archaeal lipid packages for CHARMM36 Justin Lemkul
[gmx-users] Archaeal lipid packages for CHARMM36 Wainwright, Josh
[gmx-users] Archaeal lipid packages for CHARMM36 Justin Lemkul
[gmx-users] Numerical Stability of Gromacs Implementation Johnny Lu
[gmx-users] Numerical Stability of Gromacs Implementation Justin Lemkul
[gmx-users] Membrane simulations Victor Rosas Garcia
[gmx-users] Membrane simulations lloyd riggs
[gmx-users] Coordinate file for charmm36 POPC yashita thakur
[gmx-users] Dihedral Restrain Syntax 4.6 Johnny Lu
[gmx-users] Coordinate file for charmm36 POPC Ariel Leong
[gmx-users] Dihedral Restrain Syntax 4.6 Justin Lemkul
[gmx-users] Membrane simulations Björn Sommer
[gmx-users] Coordinate file for charmm36 POPC yashita thakur
[gmx-users] Coordinate file for charmm36 POPC Justin Lemkul
[gmx-users] concatenate NAMD trajectories Natal Kanaan
[gmx-users] concatenate NAMD trajectories Justin Lemkul
[gmx-users] concatenate NAMD trajectories Natal Kanaan
[gmx-users] concatenate NAMD trajectories Justin Lemkul
[gmx-users] Dihedral Restrain Syntax 4.6 Johnny Lu
[gmx-users] Dihedral Restrain Syntax 4.6 Johnny Lu
[gmx-users] concatenate NAMD trajectories Natal Kanaan
[gmx-users] Dihedral Restrain Syntax 4.6 Justin Lemkul
[gmx-users] Dihedral Restrain Syntax 4.6 Johnny Lu
[gmx-users] water dynamics pratibha kapoor
[gmx-users] Solvent error? Nikolaos Michelarakis
[gmx-users] Solvent error? Mark Abraham
[gmx-users] Numerical Stability of Gromacs Implementation Mark Abraham
[gmx-users] Dihedral Restrain Syntax 4.6 Justin Lemkul
[gmx-users] Solvent error? (Mark Abraham) Nikolaos Michelarakis
[gmx-users] Solvent error? (Mark Abraham) Mark Abraham
[gmx-users] Gromacs-4.6.6 + openmpi 1.6: no output running in 2 nodes Elton Carvalho
[gmx-users] Gromacs-4.6.6 + openmpi 1.6: no output running in 2 nodes Mark Abraham
[gmx-users] Gromacs-4.6.6 + openmpi 1.6: no output running in 2 nodes Elton Carvalho
[gmx-users] FMM in GMX Smart Eagle
[gmx-users] do_dssp result over written on the one line Batdorj Batsaikhan
[gmx-users] Solvent error? Nikolaos Michelarakis
[gmx-users] Solvent error? Mark Abraham
[gmx-users] do_dssp result over written on the one line Justin Lemkul
[gmx-users] g_sas Eric Smoll
[gmx-users] g_sas rajat desikan
[gmx-users] g_sas rajat desikan
[gmx-users] Solvent error? Nikolaos Michelarakis
[gmx-users] g_sas Eric Smoll
[gmx-users] g_sas Justin Lemkul
[gmx-users] g_sas rajat desikan
[gmx-users] Solvent error? Mark Abraham
[gmx-users] g_sas Eric Smoll
[gmx-users] g_sas Justin Lemkul
[gmx-users] do_dssp result over written on the one line Batdorj Batsaikhan
[gmx-users] analyze water in the hydration shell pratibha kapoor
[gmx-users] analyze water in the hydration shell Tsjerk Wassenaar
[gmx-users] error about g_bar Swapnil Kate
[gmx-users] g_sas João M. Damas
[gmx-users] do_dssp result over written on the one line Justin Lemkul
[gmx-users] error about g_bar Justin Lemkul
[gmx-users] Questions about how to set up PME options correctly Yunlong Liu
[gmx-users] GPU vs Processor load Pappu Kumar
[gmx-users] linking lipid covalently to protein... Dr. Vitaly Chaban
[gmx-users] analyze diffusion of water in first hydration shell pratibha kapoor
[gmx-users] analyze diffusion of water in first hydration shell Tsjerk Wassenaar
[gmx-users] Solvent error? (Mark Abraham) Tomasz Piskorz
[gmx-users] Energy file ener.edr not recognized, maybe different CPU? Kester Wong
[gmx-users] Energy file ener.edr not recognized, maybe different CPU? Justin Lemkul
[gmx-users] Archaeal lipid packages for Gromos 53A6 XAvier Periole
[gmx-users] Energy file ener.edr not recognized, maybe different CPU? Kester Wong
[gmx-users] Most appropriate structure to compare to in g_rms Natalie Stephenson
[gmx-users] Most appropriate structure to compare to in g_rms Natalie Stephenson
[gmx-users] problems in numbers of scale down by 0.95 in KALP in DPPC tutorial Mahboobe Sadr
[gmx-users] GPU recommendations Keith Callenberg
[gmx-users] g_sas area xy21hb
[gmx-users] g_sas area Eric Smoll
[gmx-users] Energy file ener.edr not recognized, maybe different CPU? Justin Lemkul
[gmx-users] problems in numbers of scale down by 0.95 in KALP in DPPC tutorial Justin Lemkul
[gmx-users] Most appropriate structure to compare to in g_rms Justin Lemkul
[gmx-users] Questions on reducing large loading imbalance Yunlong Liu
[gmx-users] Recommendations on how to increase performance Yunlong Liu
[gmx-users] Questions on reducing large loading imbalance Szilárd Páll
[gmx-users] 答复: Questions on reducing large loading imbalance Yunlong Liu
[gmx-users] Energy drift Xiaobin Cao
[gmx-users] Energy file ener.edr not recognized, maybe different CPU? Kester Wong
[gmx-users] Energy drift David van der Spoel
[gmx-users] How do you print positions in double precision Jackson Chief Elk
[gmx-users] How do you print positions in double precision Carsten Kutzner
[gmx-users] Most appropriate structure to compare to in g_rms Natalie Stephenson
[gmx-users] g_dielectric error Cyrus Djahedi
[gmx-users] g_sas dG xy21hb
[gmx-users] g_sas dG David van der Spoel
[gmx-users] Energy file ener.edr not recognized, maybe different CPU? Kester Wong
[gmx-users] Most appropriate structure to compare to in g_rms Justin Lemkul
[gmx-users] problems in numbers of scale down by 0.95 in KALP in DPPC tutorial Justin Lemkul
[gmx-users] g_dielectric error Justin Lemkul
[gmx-users] error about g_bar Justin Lemkul
[gmx-users] Calculate RMSD for specific residue. Dawid das
[gmx-users] Calculate RMSD for specific residue. Justin Lemkul
[gmx-users] Calculate RMSD for specific residue. Dawid das
[gmx-users] Calculate RMSD for specific residue. Justin Lemkul
[gmx-users] Calculate RMSD for specific residue. Dawid das
[gmx-users] Calculate RMSD for specific residue. Justin Lemkul
[gmx-users] problems in numbers of scale down by 0.95 in KALP in DPPC tutorial Mahboobe Sadr
[gmx-users] problems in numbers of scale down by 0.95 in KALP in DPPC tutorial Justin Lemkul
[gmx-users] radial density profile Atila Petrosian
[gmx-users] radial density profile Justin Lemkul
[gmx-users] problems in numbers of scale down by 0.95 in KALP in DPPC tutorial Mahboobe Sadr
[gmx-users] Most appropriate structure to compare to in g_rms Tsjerk Wassenaar
[gmx-users] radial density profile Atila Petrosian
[gmx-users] g_gyrate output columns meaning Dawid das
[gmx-users] radial density profile Justin Lemkul
[gmx-users] g_gyrate output columns meaning Justin Lemkul
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Theodore Si
[gmx-users] convergence of MD simulations, Ali Alizadeh
[gmx-users] GPU recommendations Szilárd Páll
[gmx-users] Energy drift Xiaobin Cao
[gmx-users] Measuring distances between residues and visualising the results Nikolaos Michelarakis
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Szilárd Páll
[gmx-users] GPU recommendations Keith Callenberg
[gmx-users] Protein drifting out of the box. Dawid das
[gmx-users] convergence of MD simulations, Justin Lemkul
[gmx-users] Measuring distances between residues and visualising the results Justin Lemkul
[gmx-users] Protein drifting out of the box. Justin Lemkul
[gmx-users] Dipole calculation for one residue. Dawid das
[gmx-users] convergence of MD simulations, Ali Alizadeh
[gmx-users] Increase the box size or decrease rlist pragna lakshmi
[gmx-users] Increase the box size or decrease rlist Justin Lemkul
[gmx-users] Dipole calculation for one residue. Justin Lemkul
[gmx-users] Energy drift Mark Abraham
[gmx-users] CHARMM36 sucrose? Smith, Micholas D.
[gmx-users] CHARMM36 sucrose? Justin Lemkul
[gmx-users] CHARMM36 sucrose? Smith, Micholas D.
[gmx-users] CHARMM36 sucrose? Justin Lemkul
[gmx-users] CHARMM36 sucrose? Smith, Micholas D.
[gmx-users] CHARMM36 sucrose? Justin Lemkul
[gmx-users] Increase the box size or decrease rlist pragna lakshmi
[gmx-users] Energy drift Xiaobin Cao
[gmx-users] Energy drift Mark Abraham
[gmx-users] CUDA5.5 and ICC 14 Theodore Si
[gmx-users] Install errors Valentina Loconte
[gmx-users] too many lincs warnings Meenakshi Rajput
[gmx-users] how to pull along Z direction? Albert
[gmx-users] delete molecule with command line? Albert
[gmx-users] Extending simulation problem. Dawid das
[gmx-users] Extending simulation problem. Dawid das
[gmx-users] Forcefield parameters for Zinc and phosphorylated residues Michael Carter
[gmx-users] Forcefield parameters for Zinc and phosphorylated residues bipin singh
[gmx-users] Forcefield parameters for Zinc and phosphorylated residues Michael Carter
[gmx-users] CUDA5.5 and ICC 14 Mark Abraham
[gmx-users] Install errors Mark Abraham
[gmx-users] Energy drift Xiaobin Cao
[gmx-users] Increase the box size or decrease rlist pragna lakshmi
[gmx-users] Energy drift Mark Abraham
[gmx-users] Energy drift Mark Abraham
[gmx-users] CHARMM36 sucrose? Smith, Micholas D.
[gmx-users] Increase the box size or decrease rlist Mark Abraham
[gmx-users] Regarding error in NPT SIMULATION in VACUM vidhya sankar
[gmx-users] (no subject) vidhya sankar
[gmx-users] how to pull along Z direction Lalita Shaki
[gmx-users] Hydrogen bonds between new residue and protein. Dawid das
[gmx-users] Forcefield parameters for Zinc and phosphorylated residues Piggot T.
[gmx-users] Hydrogen bonds between new residue and protein. Dawid das
[gmx-users] Regarding error in NPT SIMULATION in VACUM David van der Spoel
[gmx-users] Increase the box size or decrease rlist pragna lakshmi
[gmx-users] Increase the box size or decrease rlist Justin Lemkul
[gmx-users] Hydrogen bonds between new residue and protein. Justin Lemkul
[gmx-users] too many lincs warnings Justin Lemkul
[gmx-users] delete molecule with command line? Justin Lemkul
[gmx-users] Extending simulation problem. Justin Lemkul
[gmx-users] Energy drift Xiaobin Cao
[gmx-users] How invoke hamiltonian replica exchange in 4.6.3 jia jia
[gmx-users] Time evolution of distance of Hydrogen bond MUSYOKA THOMMAS
[gmx-users] Time evolution of distance of Hydrogen bond Justin Lemkul
[gmx-users] Energy drift Mark Abraham
[gmx-users] Simulating different pH values of water Kester Wong
[gmx-users] Simulating different pH values of water Tsjerk Wassenaar
[gmx-users] Several questions about log file. Theodore Si
[gmx-users] REMD tutorial shahab shariati
[gmx-users] Simulating different pH values of water Kester Wong
[gmx-users] Error using pdb2gmx tool ankit agrawal
[gmx-users] CUDA5.5 and ICC 14 Theodore Si
[gmx-users] Install errors Valentina Loconte
[gmx-users] Error using pdb2gmx tool Justin Lemkul
[gmx-users] Forcefield parameters for Zinc and phosphorylated residues Michael Carter
[gmx-users] Forcefield parameters for Zinc and phosphorylated residues Piggot T.
[gmx-users] How invoke hamiltonian replica exchange in 4.6.5 jia jia
[gmx-users] Several questions about log file. Mark Abraham
[gmx-users] REMD tutorial Mark Abraham
[gmx-users] How invoke hamiltonian replica exchange in 4.6.5 Mark Abraham
[gmx-users] regarding MSD Nidhi Katyal
[gmx-users] Extending simulation problem. Dawid das
[gmx-users] Extending simulation problem. Mark Abraham
[gmx-users] [gmx-developers] About dynamics loading balance Roland Schulz
[gmx-users] Numerical Stability of Gromacs Implementation Johnny Lu
[gmx-users] [gmx-developers] About dynamics loading balance Roland Schulz
[gmx-users] [gmx-developers] About dynamics loading balance Yunlong Liu
[gmx-users] GROMACS version 5.0 incompatible with my hardware - help req Agnivo Gosai
[gmx-users] GROMACS version 5.0 incompatible with my hardware - help req Johnny Lu
[gmx-users] GROMACS version 5.0 incompatible with my hardware - help req Johnny Lu
[gmx-users] GROMACS version 5.0 incompatible with my hardware - help req Justin Lemkul
[gmx-users] pressure after NPT ibrahim khalil
[gmx-users] pressure after NPT Justin Lemkul
[gmx-users] Interteting flooding results Ricardo O. S. Soares
[gmx-users] Numerical Stability of Gromacs Implementation Mark Abraham
[gmx-users] Job Submission script for Multiple nodes GPUs calculation Xingcheng Lin
[gmx-users] too many lincs warnings Meenakshi Rajput
[gmx-users] Job Submission script for Multiple nodes GPUs calculation Carsten Kutzner
[gmx-users] Interteting flooding results Carsten Kutzner
[gmx-users] regarding MSD Nidhi Katyal
[gmx-users] Why we are not using GPU to solve FFT? Theodore Si
[gmx-users] regarding g_hydorder Nidhi Katyal
[gmx-users] Why we are not using GPU to solve FFT? Mark Abraham
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Theodore Si
[gmx-users] (no subject) Balasubramanian Suriyanarayanan
[gmx-users] ligand is out side the box RINU KHATTRI
[gmx-users] ligand is out side the box Tsjerk Wassenaar
[gmx-users] pme ranks xiexiaobin at sjtu.edu.cn
[gmx-users] pme ranks Carsten Kutzner
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Mark Abraham
[gmx-users] Extending simulation problem. Dawid das
[gmx-users] Extending simulation problem. Dawid das
[gmx-users] Extending simulation problem. Justin Lemkul
[gmx-users] QM/MM simulation: point-charge, pbc and bOPT=yes problems Bence Hégely
[gmx-users] Interpreting flooding results Ricardo O. S. Soares
[gmx-users] Extending simulation problem. Mark Abraham
[gmx-users] Numerical Stability of Gromacs Implementation Johnny Lu
[gmx-users] QM/MM simulation: point-charge, pbc and bOPT=yes problems Mark Abraham
[gmx-users] Numerical Stability of Gromacs Implementation Mark Abraham
[gmx-users] Job Submission script for Multiple nodes GPUs Xingcheng Lin
[gmx-users] Job Submission script for Multiple nodes GPUs Carsten Kutzner
[gmx-users] Elastic Network Model shivangi nangia
[gmx-users] Elastic Network Model Tsjerk Wassenaar
[gmx-users] (no subject) Tsjerk Wassenaar
[gmx-users] build membrane system from Charmm-Gui Xiang Ning
[gmx-users] build membrane system from Charmm-Gui Justin Lemkul
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Theodore Si
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Mark Abraham
[gmx-users] Time varying electric field - phase term steven shawn
[gmx-users] Plotting hydrogen bonds and salt bridges. Dawid das
[gmx-users] Plotting hydrogen bonds and salt bridges. rajat desikan
[gmx-users] Questions about 1-4 interactions in alkanes Andrew DeYoung
[gmx-users] Too much PME mesh wall time. Yunlong Liu
[gmx-users] regarding MSD Nidhi Katyal
[gmx-users] interpreting g_hydorder results pratibha kapoor
[gmx-users] new analysis in gromacs Atila Petrosian
[gmx-users] mdrun error Lovika Moudgil
[gmx-users] search in gromacs mailing list by subject shahab shariati
[gmx-users] [gmx-developers] About dynamics loading balance Szilárd Páll
[gmx-users] build membrane system from Charmm-Gui Xiang Ning
[gmx-users] new analysis in gromacs Justin Lemkul
[gmx-users] mdrun error Justin Lemkul
[gmx-users] search in gromacs mailing list by subject Justin Lemkul
[gmx-users] build membrane system from Charmm-Gui Justin Lemkul
[gmx-users] DSSP Nikolaos Michelarakis
[gmx-users] mdrun error Kester Wong
[gmx-users] DSSP bipin singh
[gmx-users] DSSP Nikolaos Michelarakis
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Theodore Si
[gmx-users] PMF calculation with three reaction coordinates liaoxyi
[gmx-users] DSSP bipin singh
[gmx-users] [gmx-developers] About dynamics loading balance Yunlong Liu
[gmx-users] mdrun error Lovika Moudgil
[gmx-users] mdrun error Mark Abraham
[gmx-users] new analysis in gromacs Atila Petrosian
[gmx-users] [gmx-developers] About dynamics loading balance Mark Abraham
[gmx-users] new analysis in gromacs Atila Petrosian
[gmx-users] Missing Residues of PDB file neha bharti
[gmx-users] mdrun error Kester Wong
[gmx-users] Missing Residues of PDB file RINU KHATTRI
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Mark Abraham
[gmx-users] new analysis in gromacs Mark Abraham
[gmx-users] DSSP Mark Abraham
[gmx-users] (no subject) Balasubramanian Suriyanarayanan
[gmx-users] mdrun error Lovika Moudgil
[gmx-users] mdrun error Mark Abraham
[gmx-users] Regarding the largest charge group radii is larger than rlist and rcoulomb rama david
[gmx-users] Missing Residues of PDB file rama david
[gmx-users] Additional repulsive terms for LJ Timothy Click
[gmx-users] DSSP rama david
[gmx-users] interpreting g_hydorder results pratibha kapoor
[gmx-users] calculate the ∆SASA for free energy calculation Mahboobeh Eslami
[gmx-users] Missing Residues of PDB file (rama david) neha bharti
[gmx-users] Missing Residues of PDB file neha bharti
[gmx-users] Missing Residues of PDB file rama david
[gmx-users] new analysis in gromacs Atila Petrosian
[gmx-users] Too much PME mesh wall time. Mark Abraham
[gmx-users] new analysis in gromacs Mark Abraham
[gmx-users] DSSP Nikolaos Michelarakis
[gmx-users] g_cluster and loops dynamics James Starlight
[gmx-users] DSSP Mark Abraham
[gmx-users] DSSP Nikolaos Michelarakis
[gmx-users] Additional repulsive terms for LJ Justin Lemkul
[gmx-users] Missing Residues of PDB file Justin Lemkul
[gmx-users] calculate the ∆SASA for free energy calculation Justin Lemkul
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Szilárd Páll
[gmx-users] dssp_index file Ahmet yıldırım
[gmx-users] calculate the ∆SASA for free energy calculation Mahboobeh Eslami
[gmx-users] Energy drift Xiaobin Cao
[gmx-users] DSSP bipin singh
[gmx-users] dssp_index file Justin Lemkul
[gmx-users] calculate the ∆SASA for free energy calculation Justin Lemkul
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Xingcheng Lin
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Szilárd Páll
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Szilárd Páll
[gmx-users] dssp_index file Ahmet Yıldırım
[gmx-users] dssp_index file Justin Lemkul
[gmx-users] dssp_index file Ahmet Yıldırım
[gmx-users] dssp_index file Justin Lemkul
[gmx-users] Numerical Stability of Gromacs Implementation Christoph Junghans
[gmx-users] dssp_index file Ahmet Yıldırım
[gmx-users] NVE Temperature Drift Johnny Lu
[gmx-users] calculate the ∆SASA for free energy calculation Mahboobeh Eslami
[gmx-users] calculate the ∆SASA for free energy calculation Justin Lemkul
[gmx-users] Additional repulsive terms for LJ Timothy Click
[gmx-users] Additional repulsive terms for LJ Justin Lemkul
[gmx-users] How to setup my PBS script? Kester Wong
[gmx-users] Adding metal ions near graphene sheet #SUKRITI GUPTA#
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Theodore Si
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Theodore Si
[gmx-users] Pressure coupling with stochastic integrator for triclinic box Haiyang Zhang
[gmx-users] index file for g_velacc to calculate diffusion coefficient in the bulk Abbasi, N.
[gmx-users] Pressure coupling with stochastic integrator for triclinic box Mark Abraham
[gmx-users] NVE Temperature Drift Mark Abraham
[gmx-users] Energy drift Mark Abraham
[gmx-users] Coordinate file for charmm36 POPC yashita thakur
[gmx-users] Pressure coupling with stochastic integrator for triclinic box Haiyang Zhang
[gmx-users] Pressure coupling with stochastic integrator for triclinic box Mark Abraham
[gmx-users] Can we set the number of pure PME nodes when using GPU&CPU? Szilárd Páll
[gmx-users] Gromacs feature and usage survey Mark Abraham
[gmx-users] Adding metal ions near graphene sheet Justin Lemkul
[gmx-users] Coordinate file for charmm36 POPC Justin Lemkul
[gmx-users] Gromacs feature and usage survey MUSYOKA THOMMAS
[gmx-users] Gromacs feature and usage survey Mark Abraham
[gmx-users] Gromacs feature and usage survey MUSYOKA THOMMAS
[gmx-users] Gromacs feature and usage survey Mark Abraham
[gmx-users] Gromacs feature and usage survey Michael Shirts
[gmx-users] Additional repulsive terms for LJ Dr. Timothy Click
[gmx-users] Gromacs feature and usage survey MUSYOKA THOMMAS
[gmx-users] NVE Temperature Drift Johnny Lu
[gmx-users] Time varying electric field - phase term Johnny Lu
[gmx-users] build membrane system from Charmm-Gui Xiang Ning
[gmx-users] build membrane system from Charmm-Gui Xiang Ning
[gmx-users] Additional repulsive terms for LJ Justin Lemkul
[gmx-users] NVE Temperature Drift Justin Lemkul
[gmx-users] build membrane system from Charmm-Gui Justin Lemkul
[gmx-users] centering with trjconv Eric Smoll
[gmx-users] What does PHE(OL) mean? Andrew DeYoung
[gmx-users] Water model used. Dawid das
[gmx-users] Water model used. Justin Lemkul
[gmx-users] centering with trjconv Justin Lemkul
[gmx-users] centering with trjconv Tsjerk Wassenaar
[gmx-users] Pressure coupling with stochastic integrator for triclinic box Haiyang Zhang
[gmx-users] coordinates don't match Lovika Moudgil
[gmx-users] centering with trjconv Eric Smoll
[gmx-users] centering with trjconv lloyd riggs
[gmx-users] centering with trjconv Tsjerk Wassenaar
[gmx-users] SSE4 → AVX2 nicola staffolani
[gmx-users] SSE4 → AVX2 Mark Abraham
[gmx-users] SSE4 → AVX2 Mark Abraham
[gmx-users] SSE4 → AVX2 Szilárd Páll
[gmx-users] SSE4 → AVX2 Szilárd Páll
[gmx-users] SSE4 → AVX2 Szilárd Páll
[gmx-users] SSE4 → AVX2 Szilárd Páll
[gmx-users] coordinates don't match Lalita Shaki
[gmx-users] SSE4 → AVX2 nicola staffolani
[gmx-users] coordinates don't match RINU KHATTRI
[gmx-users] Missing Residues of PDB file RINU KHATTRI
[gmx-users] interrupt simulation Negar Parvizi
[gmx-users] SSE4 → AVX2 Mark Abraham
[gmx-users] SSE4 → AVX2 nicola staffolani
[gmx-users] SSE4 → AVX2 nicola staffolani
[gmx-users] SSE4 → AVX2 nicola staffolani
[gmx-users] SSE4 → AVX2 Mark Abraham
[gmx-users] SSE4 → AVX2 Mark Abraham
[gmx-users] coordinates don't match Justin Lemkul
[gmx-users] interrupt simulation Justin Lemkul
[gmx-users] Missing Residues of PDB file Justin Lemkul
[gmx-users] Atomic Clashes during Energy minimization neha bharti
[gmx-users] SSE4 → AVX2 Szilárd Páll
[gmx-users] SSE4 → AVX2 Szilárd Páll
[gmx-users] SSE4 → AVX2 nicola staffolani
[gmx-users] SSE4 → AVX2 Mark Abraham
[gmx-users] coordinates don't match Lovika Moudgil
[gmx-users] coordinates don't match Lovika Moudgil
[gmx-users] Atomic Clashes during Energy minimization Justin Lemkul
[gmx-users] SSE4 → AVX2 nicola staffolani
[gmx-users] Unknown cmap torsion between atoms Xiang Ning
[gmx-users] Unknown cmap torsion between atoms Justin Lemkul
[gmx-users] A simple em.mdp and md.mdp file for GMX 5.0 Alan
[gmx-users] Unknown cmap torsion between atoms Xiang Ning
[gmx-users] Unknown cmap torsion between atoms Justin Lemkul
[gmx-users] Layerwise protein-water HB Correlation xy21hb
[gmx-users] A simple em.mdp and md.mdp file for GMX 5.0 Mark Abraham
[gmx-users] Energy drift Xiaobin Cao
[gmx-users] Monitor distance between atoms Eric Smoll
[gmx-users] Monitor distance between atoms Justin Lemkul
[gmx-users] g_mindist works along trajectory? (gromacs 4.6) ms
[gmx-users] g_mindist works along trajectory? (gromacs 4.6) Justin Lemkul
[gmx-users] g_mindist works along trajectory? (gromacs 4.6) ms
[gmx-users] A simple em.mdp and md.mdp file for GMX 5.0 Alan
[gmx-users] Layerwise protein-water HB Correlation xy21hb
[gmx-users] NVE Temperature Drift Johnny Lu
[gmx-users] Time varying electric field - phase term steven shawn
[gmx-users] Unknown cmap torsion between atoms Xiang Ning
[gmx-users] Unknown cmap torsion between atoms Justin Lemkul
[gmx-users] Unknown cmap torsion between atoms xiang_ning at yahoo.com
[gmx-users] Cannot find "gmx_mpi" when installing gromacs 5.0 朱文鹏
[gmx-users] md simulation steps Meenakshi Rajput
[gmx-users] Cannot find "gmx_mpi" when installing gromacs 5.0 Mark Abraham
[gmx-users] md simulation steps Mark Abraham
[gmx-users] water not getting settle Lovika Moudgil
[gmx-users] water not getting settle Mark Abraham
[gmx-users] hydrogen bond correlation function xy21hb
[gmx-users] md simulation steps Meenakshi Rajput
[gmx-users] Time varying electric field - phase term Johnny Lu
[gmx-users] MD exit condition Eric Smoll
[gmx-users] MD exit condition Mark Abraham
[gmx-users] Cannot find "gmx_mpi" when installing gromacs 5.0 朱文鹏
[gmx-users] GB parameters for DNA Jianguo Li
[gmx-users] Positive Potential Energy. Dan Sponseller
[gmx-users] Surface tension for membrane simulation Xiang Ning
[gmx-users] Positive Potential Energy. Justin Lemkul
[gmx-users] Positive Potential Energy. Tsjerk Wassenaar
[gmx-users] GPU Acceleration in case of Implicit Solvent Simulations Siva Dasetty
[gmx-users] Martini force field for inhibitors Sridhar Kumar Kannam
[gmx-users] g_select syntax Bin Liu
[gmx-users] Water droplet moving away from surface Kester Wong
[gmx-users] Timesteps don't match Oliver Schillinger
[gmx-users] Martini force field for inhibitors XAvier Periole
[gmx-users] Timesteps don't match Mark Abraham
[gmx-users] GPU Acceleration in case of Implicit Solvent Simulations Mark Abraham
[gmx-users] Timesteps don't match Oliver Schillinger
[gmx-users] X-ray Diffraction (XRD) Cyrus Djahedi
[gmx-users] GPU and MPI Da-Wei Li
[gmx-users] GPU and MPI Carsten Kutzner
[gmx-users] GPU and MPI Da-Wei Li
[gmx-users] Pull_geometry=cylinder Alexandra Antipina
[gmx-users] GPU and MPI Carsten Kutzner
[gmx-users] Gromacs 4.6.7 released Mark Abraham
[gmx-users] PMF curve in umbrella sampling Mana Ib
[gmx-users] PMF curve in umbrella sampling Justin Lemkul
[gmx-users] g_select syntax Teemu Murtola
[gmx-users] gromacs Meenakshi Rajput
[gmx-users] gromacs rajat desikan
[gmx-users] Counting Interactions in vacuo .. Alberto Sergio Garay
[gmx-users] updates about ACPYPE Alan
[gmx-users] Interuption Simulation Negar Parvizi
[gmx-users] Interuption Simulation Negar Parvizi
[gmx-users] Interuption Simulation Negar Parvizi
[gmx-users] PMF curve in umbrella sampling Mana Ib
[gmx-users] 转发：entropy calculation by g_anaeig sunyeping
[gmx-users] Calculate mean length of a bond. Dawid das
[gmx-users] How to combine Slipid FF with amber FF? Yorquant Wang
[gmx-users] How to combine Slipid FF with amber FF? rajat desikan
[gmx-users] How to combine Slipid FF with amber FF? Yorquant Wang
[gmx-users] Interuption Simulation Justin Lemkul
[gmx-users] PMF curve in umbrella sampling Justin Lemkul
[gmx-users] Calculate mean length of a bond. Justin Lemkul
[gmx-users] How to combine Slipid FF with amber FF? Justin Lemkul
[gmx-users] How to combine Slipid FF with amber FF? Justin Lemkul
[gmx-users] How to combine Slipid FF with amber FF? Justin Lemkul
[gmx-users] How to combine Slipid FF with amber FF? rajat desikan
[gmx-users] What does g_rama calculate? Dawid das
[gmx-users] What does g_rama calculate? Justin Lemkul
[gmx-users] What does g_rama calculate? Dawid das
[gmx-users] Segmentation fault mdrun Alex s
[gmx-users] Segmentation fault mdrun Justin Lemkul
[gmx-users] Segmentation fault mdrun Alex s
[gmx-users] Segmentation fault mdrun Alex s
[gmx-users] Segmentation fault mdrun Justin Lemkul

Last message date: Sun Aug 31 23:15:01 CEST 2014
Archived on: Sun Aug 31 23:15:02 CEST 2014

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