August 2016 Archives by date

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Starting: Mon Aug 1 01:06:40 CEST 2016
Ending: Wed Aug 31 23:24:18 CEST 2016
Messages: 509

[gmx-users] Generating Entropy from Umbrella Sampling Data Billy Williams-Noonan
[gmx-users] Simulated tempering in gromacs yunshi11 .
[gmx-users] Time frames missing Sun Iba
[gmx-users] short peptide adsorption to a solid surface Alexander Alexander
[gmx-users] short peptide adsorption to a solid surface Josip Lovrić
[gmx-users] Run time for energy minimization, nvt, and npt equilibration Thanh Le
[gmx-users] Extracting simulation details from .tpr files Irem Altan
[gmx-users] Time frames missing Justin Lemkul
[gmx-users] Run time for energy minimization, nvt, and npt equilibration Justin Lemkul
[gmx-users] Extracting simulation details from .tpr files Justin Lemkul
[gmx-users] Run time for energy minimization, nvt, and npt equilibration Thanh Le
[gmx-users] pulling with constant force Ming Tang
[gmx-users] Time frames missing sun.iba2
[gmx-users] pulling with constant force Ming Tang
[gmx-users] produce charrmm topology a.omidi at shirazu.ac.ir
[gmx-users] Generating Entropy from Umbrella Sampling Data David van der Spoel
[gmx-users] Generating Entropy from Umbrella Sampling Data Billy Williams-Noonan
[gmx-users] electrostatic energy calculation Maryam Kowsar
[gmx-users] electrostatic energy calculation jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] electrostatic energy calculation Alexander Alexander
[gmx-users] Time frames missing sun.iba2
[gmx-users] Gromacs 5.1.2 and Graphics card ASUS NVIDIA GeForece GT 710 Adarsh V. K.
[gmx-users] Gromacs 5.1.2 and Graphics card ASUS NVIDIA GeForece GT 710 Mark Abraham
[gmx-users] Gromacs 5.1.2 and Graphics card ASUS NVIDIA GeForece GT 710 Mark Abraham
[gmx-users] Time frames missing Mark Abraham
[gmx-users] produce charrmm topology Justin Lemkul
[gmx-users] Run time for energy minimization, nvt, and npt equilibration Justin Lemkul
[gmx-users] electrostatic energy calculation jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] electrostatic energy calculation Mark Abraham
[gmx-users] electrostatic energy calculation Justin Lemkul
[gmx-users] Gromacs 5.1.2 and Graphics card ASUS NVIDIA GeForece GT 710 Nikhil Maroli
[gmx-users] electrostatic energy calculation jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] electrostatic energy calculation Mark Abraham
[gmx-users] electrostatic energy calculation Maryam Kowsar
[gmx-users] electrostatic energy calculation Mark Abraham
[gmx-users] electrostatic energy calculation Maryam Kowsar
[gmx-users] electrostatic energy calculation jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] electrostatic energy calculation Mark Abraham
[gmx-users] peptide's COM distance to top of a slab Alexander Alexander
[gmx-users] peptide's COM distance to top of a slab Mark Abraham
[gmx-users] peptide's COM distance to top of a slab Alexander Alexander
[gmx-users] peptide's COM distance to top of a slab Justin Lemkul
[gmx-users] peptide's COM distance to top of a slab Mark Abraham
[gmx-users] peptide's COM distance to top of a slab Alexander Alexander
[gmx-users] peptide's COM distance to top of a slab Justin Lemkul
[gmx-users] Installation woe: fatal error: mpi.h: No such file or directory Jose Borreguero
[gmx-users] Installation woe: fatal error: mpi.h: No such file or directory Mark Abraham
[gmx-users] Error installing during CXX Executable stage Vito Spadavecchio
[gmx-users] Error installing during CXX Executable stage Mark Abraham
[gmx-users] Problem with angle pulling (version 2016-beta2) Shane.OMahony
[gmx-users] A charge group moved too... during backward transition of dual topologies Nash, Anthony
[gmx-users] rotational correlation function Praveen Kumar
[gmx-users] Problem with restart simulation Daniele Veclani
[gmx-users] Installation woe: fatal error: mpi.h: No such file or directory Jose Borreguero
[gmx-users] Problem with restart simulation Justin Lemkul
[gmx-users] Full topology from pdf2gmx Eric Smoll
[gmx-users] Ethanol Co-ordinate file Surahit Chewle
[gmx-users] Ethanol Co-ordinate file Smith, Micholas D.
[gmx-users] Install Problem: make check, tests failed, incompatible library version Betty Wong
[gmx-users] Ethanol Co-ordinate file Samuel Flores
[gmx-users] excess backups Samuel Flores
[gmx-users] excess backups Justin Lemkul
[gmx-users] Full topology from pdf2gmx Justin Lemkul
[gmx-users] excess backups Mark Abraham
[gmx-users] A charge group moved too... during backward transition of dual topologies Nash, Anthony
[gmx-users] Problem with my pull-code or my topology (or both) - help appreciated Billy Williams-Noonan
[gmx-users] Equilibration problem amitbehra at chemeng.iisc.ernet.in
[gmx-users] topology error. kalai sivam
[gmx-users] Equilibration problem Justin Lemkul
[gmx-users] topology error. Justin Lemkul
[gmx-users] Mutation on membrane protein - Charmm36 for Gromacs CROUZY Serge 119222
[gmx-users] Mutation on membrane protein - Charmm36 for Gromacs Mark Abraham
[gmx-users] Full topology from pdf2gmx Eric Smoll
[gmx-users] Full topology from pdf2gmx Mark Abraham
[gmx-users] Full topology from pdf2gmx Eric Smoll
[gmx-users] Full topology from pdf2gmx Mark Abraham
[gmx-users] GROMACS 2016 official release Mark Abraham
[gmx-users] solvating hexagonal biphasic system Neha Gandhi
[gmx-users] Trajectory has one atom less Alexander Alexander
[gmx-users] grompp error(Segmentation fault)in gromacs version 5.0.6 soumi
[gmx-users] Trying to add Buck.ham (SR) while the default nonbond type is LJ (SR) Andreas Mecklenfeld
[gmx-users] grompp error(Segmentation fault)in gromacs version 5.0.6 soumi
[gmx-users] Trajectory has one atom less Teemu Murtola
[gmx-users] gmx gangle output Teemu Murtola
[gmx-users] Can somebody explain how to set (XY) hexagonal symmetry pbc in gromacs ? CROUZY Serge 119222
[gmx-users] solvating hexagonal biphasic system Peter Kroon
[gmx-users] [gmx-developers] 2016 shipped! Erik Lindahl
[gmx-users] mail about KT value in gromacs subramanian vidhyasankar
[gmx-users] Postdoctoral Fellowship in Modelling and Simulation in Life and Materials Sciences Bruno Escribano
[gmx-users] Upgrading to Gromacs/5.1 - Problems with Umbrella Sampling Dan Gil
[gmx-users] make test gives errors in G2016 Jacob Nowatzke
[gmx-users] charmm36 gromacs/charmm simulation package gives different electrostatic energies with same charges (probably I am using charmm incorrectly) Christopher Neale
[gmx-users] produce charrmm topology Justin Lemkul
[gmx-users] Upgrading to Gromacs/5.1 - Problems with Umbrella Sampling Billy Williams-Noonan
[gmx-users] charmm36 gromacs/charmm simulation package gives different electrostatic energies with same charges (probably I am using charmm incorrectly) Justin Lemkul
[gmx-users] Upgrading to Gromacs/5.1 - Problems with Umbrella Sampling Dan Gil
[gmx-users] Upgrading to Gromacs/5.1 - Problems with Umbrella Sampling Justin Lemkul
[gmx-users] Upgrading to Gromacs/5.1 - Problems with Umbrella Sampling Dan Gil
[gmx-users] Upgrading to Gromacs/5.1 - Problems with Umbrella Sampling Justin Lemkul
[gmx-users] Upgrading to Gromacs/5.1 - Problems with Umbrella Sampling Dan Gil
[gmx-users] charmm36 gromacs/charmm simulation package gives different electrostatic energies with same charges (probably I am using charmm incorrectly) Christopher Neale
[gmx-users] charmm36 gromacs/charmm simulation package gives different electrostatic energies with same charges (probably I am using charmm incorrectly) Christopher Neale
[gmx-users] Problem with my pull-code or my topology (or both) - help appreciated Billy Williams-Noonan
[gmx-users] how likely that charmm-in-gromacs LJ-14 interactions are affected by inclusion of cgenff stuff when adding a new molecule with published charmm parameters? Christopher Neale
[gmx-users] how likely that charmm-in-gromacs LJ-14 interactions are affected by inclusion of cgenff stuff when adding a new molecule with published charmm parameters? Justin Lemkul
[gmx-users] Upgrading to Gromacs/5.1 - Problems with Umbrella Sampling Justin Lemkul
[gmx-users] Problem with my pull-code or my topology (or both) - help appreciated Justin Lemkul
[gmx-users] (no subject) hamedifatemeh67 at yahoo.com
[gmx-users] Defining a limited space for the movement of Ion Alexander Alexander
[gmx-users] Defining a limited space for the movement of Ion Justin Lemkul
[gmx-users] Defining a limited space for the movement of Ion Alexander Alexander
[gmx-users] Upgrading to Gromacs/5.1 - Problems with Umbrella Sampling Dan Gil
[gmx-users] Install Problem: make check, tests failed, incompatible library version Betty Wong
[gmx-users] Problem with my pull-code or my topology (or both) - help appreciated Billy Williams-Noonan
[gmx-users] Defining a limited space for the movement of Ion Justin Lemkul
[gmx-users] Install Problem: make check, tests failed, incompatible library version Justin Lemkul
[gmx-users] Problem with my pull-code or my topology (or both) - help appreciated Justin Lemkul
[gmx-users] the pull code diana p
[gmx-users] Fwd: Regarding selecting of groups Laxman Kumar
[gmx-users] grompp error (segmentation fault)in gromacs version 5.0.6 iamdsoumi
[gmx-users] Rotational correlation function for water Praveen Kumar
[gmx-users] Rotational correlation function for water Praveen Kumar
[gmx-users] problem with Domain Decomposition hamedifatemeh67 at yahoo.com
[gmx-users] Plumed Alexander Alexander
[gmx-users] the pull code Justin Lemkul
[gmx-users] Fwd: Regarding selecting of groups Justin Lemkul
[gmx-users] grompp error (segmentation fault)in gromacs version 5.0.6 Justin Lemkul
[gmx-users] Plumed jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Gromacs installation on GPU Atila Petrosian
[gmx-users] excess backups, and minimization issue Samuel Flores
[gmx-users] Gromacs installation on GPU Nikhil Maroli
[gmx-users] Help with MD of water Omamuyovwi Akemu
[gmx-users] LINCS warnings at high temperature md run Sidong Tu
[gmx-users] LINCS warnings at high temperature md run Christopher Neale
[gmx-users] mdrun gives different distance restraint potential energies depending on the number of openMP threads treinz
[gmx-users] Gromacs installation on GPU Szilárd Páll
[gmx-users] mdrun gives different distance restraint potential energies depending on the number of openMP threads Szilárd Páll
[gmx-users] Help with MD of water Jan Riehm
[gmx-users] extending simulation Neha Gandhi
[gmx-users] Gromacs installation on GPU Atila Petrosian
[gmx-users] extending simulation sun.iba2
[gmx-users] Gromacs energy in kcal/mol Nikhil Maroli
[gmx-users] Gromacs energy in kcal/mol Nikhil Maroli
[gmx-users] Gromacs energy in kcal/mol Justin Lemkul
[gmx-users] excess backups, and minimization issue Justin Lemkul
[gmx-users] extending simulation Dd H
[gmx-users] Gromacs installation on GPU Szilárd Páll
[gmx-users] Box dimensions variation Yasser Almeida Hernández
[gmx-users] MPI GPU job failed Albert
[gmx-users] Box dimensions variation Tsjerk Wassenaar
[gmx-users] make test gives errors in G2016 Szilárd Páll
[gmx-users] the pull code diana p
[gmx-users] Box dimensions variation Yasser Almeida Hernández
[gmx-users] MPI GPU job failed Albert
[gmx-users] Creating topology for Cu-containing enzyme, GROMOS96 force field. Francesca Lønstad Bleken
[gmx-users] Errors using GMX Density ALEXANDER DHALIWAL
[gmx-users] Plumed-2.1.0 Gromacs-5.0.2 installation error jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Restraints/constraints for keeping a helix as helical Mohsen Ramezanpour
[gmx-users] MPI GPU job failed Nikhil Maroli
[gmx-users] radial-density profile and radial distribution curve for water-CNT system Ankita Joshi
[gmx-users] Problem compiling on Bluegene/Q Jernej Zidar
[gmx-users] Creating topology for Cu-containing enzyme, GROMOS96 force field. Marlon Sidore
[gmx-users] MPI GPU job failed Albert
[gmx-users] MPI GPU job failed jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] produce charrmm topology Justin Lemkul
[gmx-users] the pull code Justin Lemkul
[gmx-users] Creating topology for Cu-containing enzyme, GROMOS96 force field. Justin Lemkul
[gmx-users] Vibrational Power Spectrum Alexander Alexander
[gmx-users] MPI GPU job failed Albert
[gmx-users] MPI GPU job failed jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] MPI GPU job failed Justin Lemkul
[gmx-users] MPI GPU job failed Albert
[gmx-users] MPI GPU job failed Justin Lemkul
[gmx-users] MPI GPU job failed Szilárd Páll
[gmx-users] MPI GPU job failed Szilárd Páll
[gmx-users] MPI GPU job failed Szilárd Páll
[gmx-users] MPI GPU job failed Szilárd Páll
[gmx-users] MPI GPU job failed Albert
[gmx-users] MPI GPU job failed Szilárd Páll
[gmx-users] MPI GPU job failed Albert
[gmx-users] Creating topology for Cu-containing enzyme, GROMOS96 force field. João M. Damas
[gmx-users] MPI GPU job failed Mark Abraham
[gmx-users] LINCS warnings at high temperature md run Mark Abraham
[gmx-users] Install Problem: make check, tests failed, incompatible library version Mark Abraham
[gmx-users] MPI GPU job failed Szilárd Páll
[gmx-users] Can somebody explain how to set (XY) hexagonal symmetry pbc in gromacs ? Mark Abraham
[gmx-users] Trying to add Buck.ham (SR) while the default nonbond type is LJ (SR) Mark Abraham
[gmx-users] MPI GPU job failed Albert
[gmx-users] umbrella sampling for determining interfacial energy Ray Chao
[gmx-users] radial-density profile and radial distribution curve for water-CNT system Dan Gil
[gmx-users] umbrella sampling for determining interfacial energy Dan Gil
[gmx-users] umbrella sampling for determining interfacial energy Ray Chao
[gmx-users] Problem with domain decomposition hamedifatemeh67 at yahoo.com
[gmx-users] Trying to add Buck.ham (SR) while the default nonbond type is LJ (SR) Andreas Mecklenfeld
[gmx-users] Creating topology for Cu-containing enzyme, Francesca Lønstad Bleken
[gmx-users] Trying to add Buck.ham (SR) while the default nonbond type is LJ (SR) Mark Abraham
[gmx-users] Creating topology for Cu-containing enzyme, GROMOS96 force field. Mark Abraham
[gmx-users] topology doubt. kalai sivam
[gmx-users] Trying to add Buck.ham (SR) while the default nonbond type is LJ (SR) Andreas Mecklenfeld
[gmx-users] Trying to add Buck.ham (SR) while the default nonbond type is LJ (SR) Justin Lemkul
[gmx-users] Energy minimization, of peptide-ligand, tearing peptide apart Richard Kerr
[gmx-users] semiisotropic pcoupltype in PMF pull Alexander Alexander
[gmx-users] job suspended in local workstation Albert
[gmx-users] job suspended in local workstation Mark Abraham
[gmx-users] job suspended in local workstation Albert
[gmx-users] upcoming GROMACS-related events Mark Abraham
[gmx-users] Trying to add Buck.ham (SR) while the default nonbond type is LJ (SR) Andreas Mecklenfeld
[gmx-users] mdrun on GPU susanta haldar
[gmx-users] Creating topology for Cu-containing enzyme, João M. Damas
[gmx-users] mdrun on GPU Mark Abraham
[gmx-users] LINCS warnings at high temperature md run Sidong Tu
[gmx-users] Scc order parameter Sahithya S Iyer
[gmx-users] Loosing partly the available CPU time Alexander Alexander
[gmx-users] _replay_Energy minimization, of peptide-ligand, tearing peptide apart Nikhil Maroli
[gmx-users] genion f.namazifar at sci.ui.ac.ir
[gmx-users] genion Alexander Alexander
[gmx-users] genion Nikhil Maroli
[gmx-users] TPI and chemical potential Gmx QA
[gmx-users] genion Justin Lemkul
[gmx-users] Loosing partly the available CPU time Szilárd Páll
[gmx-users] PDB file f.namazifar at sci.ui.ac.ir
[gmx-users] (no subject) J Hu
[gmx-users] PDB file Justin Lemkul
[gmx-users] Loosing partly the available CPU time Alexander Alexander
[gmx-users] Fwd: Restraints/constraints for keeping a helix as helical Mohsen Ramezanpour
[gmx-users] Loosing partly the available CPU time Szilárd Páll
[gmx-users] Scc order parameter Nikhil Maroli
[gmx-users] LJ-SR and LJ-14 Stella Nickerson
[gmx-users] LJ-SR and LJ-14 Justin Lemkul
[gmx-users] Correction for the use of harmonic position restraints in Umbrella Sampling Billy Williams-Noonan
[gmx-users] Generating Entropy from Umbrella Sampling Data Billy Williams-Noonan
[gmx-users] TPI and chemical potential Gmx QA
[gmx-users] Generating Entropy from Umbrella Sampling Data David van der Spoel
[gmx-users] Loosing partly the available CPU time Alexander Alexander
[gmx-users] TPI and chemical potential João M. Damas
[gmx-users] TPI and chemical potential Gmx QA
[gmx-users] (no subject) Shubham Sehrawet
[gmx-users] TPI and chemical potential João M. Damas
[gmx-users] TPI and chemical potential Gmx QA
[gmx-users] Loosing partly the available CPU time Szilárd Páll
[gmx-users] Gromacs does not fully utilize CPU Irem Altan
[gmx-users] Gromacs does not fully utilize CPU Mark Abraham
[gmx-users] CPU running doesn't match command line Albert
[gmx-users] Generating Entropy from Umbrella Sampling Data Billy Williams-Noonan
[gmx-users] CPU running doesn't match command line Szilárd Páll
[gmx-users] Generating Entropy from Umbrella Sampling Data David van der Spoel
[gmx-users] CPU running doesn't match command line Albert
[gmx-users] TPI and chemical potential João M. Damas
[gmx-users] CPU running doesn't match command line Szilárd Páll
[gmx-users] CPU running doesn't match command line Albert
[gmx-users] CPU running doesn't match command line Szilárd Páll
[gmx-users] number of water molecules along z Jagannath Mondal
[gmx-users] Replica Exchange Solute Tempering shivangi nangia
[gmx-users] HID error in amber14sb.ff Hongbin Wan
[gmx-users] HID error in amber14sb.ff Mark Abraham
[gmx-users] "Fatal error: Atomtype CH2 not found" in grompp command Elissa Fink
[gmx-users] "Fatal error: Atomtype CH2 not found" in grompp command Justin Lemkul
[gmx-users] (no subject) Dan Gil
[gmx-users] (no subject) Dan Gil
[gmx-users] Repulsive potential Mostafa Javaheri
[gmx-users] Repulsive potential Justin Lemkul
[gmx-users] Repulsive potential Mark Abraham
[gmx-users] Repulsive potential Mostafa Javaheri
[gmx-users] Repulsive potential Mark Abraham
[gmx-users] COM-COM distance: PBC problem Arnost Mladek
[gmx-users] How to setup simulated tempering run? treinz
[gmx-users] Generating Entropy from Umbrella Sampling Data Billy Williams-Noonan
[gmx-users] Generating Entropy from Umbrella Sampling Data Justin Lemkul
[gmx-users] Generating Entropy from Umbrella Sampling Data Billy Williams-Noonan
[gmx-users] Generating Entropy from Umbrella Sampling Data Justin Lemkul
[gmx-users] Generating Entropy from Umbrella Sampling Data Billy Williams-Noonan
[gmx-users] COM-COM distance: PBC problem Tsjerk Wassenaar
[gmx-users] CPU running doesn't match command line Albert
[gmx-users] HID error in amber14sb.ff Nicolas Cheron
[gmx-users] TPI and chemical potential Gmx QA
[gmx-users] gromacs.org_gmx-users Digest, Vol 148, Issue 63 Arnost Mladek
[gmx-users] g_select water xy21hb
[gmx-users] g_select water xy21hb
[gmx-users] NEMD of membrane protein RAGHUVAMSI P V
[gmx-users] TPI and chemical potential João M. Damas
[gmx-users] g_select water xy21hb
[gmx-users] GPU HW questions melichercik at leaf.nh.cas.cz
[gmx-users] GPU HW questions Nikhil Maroli
[gmx-users] HID error in amber14sb.ff Hongbin Wan
[gmx-users] HID error in amber14sb.ff Hongbin Wan
[gmx-users] Diffusion coefficient water Diez Fernandez, Amanda
[gmx-users] Diffusion coefficient water Nikhil Maroli
[gmx-users] Diffusion coefficient water Justin Lemkul
[gmx-users] is there martini CG parameters for K+ ion? li he
[gmx-users] Diffusion coefficient water li he
[gmx-users] Fwd: is there martini CG parameters for K+ ion? li he
[gmx-users] Diffusion coefficient water li he
[gmx-users] Gromacs 2016 building issue Quentin Kaas
[gmx-users] CPU running doesn't match command line Albert
[gmx-users] MM/PBSA for protein-membrane system Nikhil Maroli
[gmx-users] Diffusion coefficient water Diez Fernandez, Amanda
[gmx-users] Fwd: is there martini CG parameters for K+ ion? Peter Kroon
[gmx-users] Problem with binding energy Ben Tam
[gmx-users] Problem with binding energy Billy Williams-Noonan
[gmx-users] CPU running doesn't match command line Mark Abraham
[gmx-users] Problem with binding energy Ben Tam
[gmx-users] Gromacs 2016 building issue Mark Abraham
[gmx-users] Gromacs 2016 building issue Mark Abraham
[gmx-users] Problem compiling on Bluegene/Q Mark Abraham
[gmx-users] Problem compiling on Bluegene/Q Mark Abraham
[gmx-users] Problem with binding energy Billy Williams-Noonan
[gmx-users] Problem with binding energy Justin Lemkul
[gmx-users] Problem with binding energy Billy Williams-Noonan
[gmx-users] Diffusion coefficient water Justin Lemkul
[gmx-users] Diffusion coefficient water Mark Abraham
[gmx-users] Diffusion coefficient water Michael Shirts
[gmx-users] Problem with binding energy Ben Tam
[gmx-users] Diffusion coefficient water Victor Rosas Garcia
[gmx-users] GROMACS performance :installation Nikhil Maroli
[gmx-users] Installing/Uninstalling Steve Seibold
[gmx-users] Gromacs 2016 building issue Quentin Kaas
[gmx-users] Gromacs 2016 building issue Victor Rosas Garcia
[gmx-users] Problem compiling on Bluegene/Q Jernej Zidar
[gmx-users] radius of gyration in REMD of protein YanhuaOuyang
[gmx-users] Installing/Uninstalling Nikhil Maroli
[gmx-users] Temperature interval in REMD simulations ISHRAT JAHAN
[gmx-users] Temperature interval in REMD simulations asaffarhi at post.tau.ac.il
[gmx-users] Problem with binding energy Justin Lemkul
[gmx-users] Gromacs 2016 building issue Justin Lemkul
[gmx-users] radius of gyration in REMD of protein Justin Lemkul
[gmx-users] umbrella sampling pull to -z direction Nikhil Maroli
[gmx-users] umbrella sampling pull to -z direction Justin Lemkul
[gmx-users] topology error kalai sivam
[gmx-users] Temperature interval in REMD simulations Florent Hédin
[gmx-users] topology error Justin Lemkul
[gmx-users] umbrella sampling pull to -z direction Nikhil Maroli
[gmx-users] pdb2gmx amitbehra at chemeng.iisc.ernet.in
[gmx-users] How to count ions around DNA? Quyen V. Vu
[gmx-users] How to count ions around DNA? Nikhil Maroli
[gmx-users] pdb2gmx Nikhil Maroli
[gmx-users] about position restrain Albert
[gmx-users] pdb2gmx Justin Lemkul
[gmx-users] umbrella sampling pull to -z direction Justin Lemkul
[gmx-users] about position restrain Justin Lemkul
[gmx-users] about position restrain Albert
[gmx-users] gmx velacc Gregory Poon
[gmx-users] gromacs.org_gmx-users Digest, Vol 148, Issue 78 amitbehra at chemeng.iisc.ernet.in
[gmx-users] pdb2gmx amitbehra at chemeng.iisc.ernet.in
[gmx-users] about position restrain Justin Lemkul
[gmx-users] pdb2gmx Justin Lemkul
[gmx-users] solvent orientation/sorient Stella Nickerson
[gmx-users] Gromacs 2016 building issue Quentin Kaas
[gmx-users] Gromacs 2016 building issue Mark Abraham
[gmx-users] mdrun not working vivek naik
[gmx-users] Pull group coordinates not expected in pullx files CROUZY Serge 119222
[gmx-users] Gromacs Jacobian in free energy calculations BOSISIO Stefano
[gmx-users] GROMACS performance :installation Szilárd Páll
[gmx-users] GROMACS performance :installation Szilárd Páll
[gmx-users] GPU HW questions Szilárd Páll
[gmx-users] NPT Equilbration fails Apramita Chand
[gmx-users] CPU running doesn't match command line Albert
[gmx-users] water cluster Albert
[gmx-users] Running gromacs in parallel Savio James
[gmx-users] Any update on constant pH simulation? Jagannath Mondal
[gmx-users] Remove PDB and center the protein. dipak sanap
[gmx-users] Remove PDB and center the protein. Florent Hédin
[gmx-users] How to run a mpi command in gromacs 4.5 version vinshal shalini
[gmx-users] Any update on constant pH simulation? Ullmann, Thomas
[gmx-users] Remove PDB and center the protein. Marlon Sidore
[gmx-users] How to run a mpi command in gromacs 4.5 version Mark Abraham
[gmx-users] How to run a mpi command in gromacs 4.5 version Mark Abraham
[gmx-users] Remove PDB and center the protein. dipak sanap
[gmx-users] Remove PDB and center the protein. Mark Abraham
[gmx-users] Remove PDB and center the protein. dipak sanap
[gmx-users] Remove PDB and center the protein. Marlon Sidore
[gmx-users] Help with gmx make_ndx Quyen V. Vu
[gmx-users] Help with gmx make_ndx Mark Abraham
[gmx-users] Running gromacs in parallel Mark Abraham
[gmx-users] Running gromacs in parallel Mark Abraham
[gmx-users] CPU running doesn't match command line Mark Abraham
[gmx-users] NPT Equilbration fails Mark Abraham
[gmx-users] mdrun not working Mark Abraham
[gmx-users] CPU running doesn't match command line Albert
[gmx-users] mdrun not working vivek naik
[gmx-users] gromacs.org_gmx-users Digest, Vol 148, Issue 88 Quyen V. Vu
[gmx-users] REST2 swapping/exchange implementation in GROMACS shivangi nangia
[gmx-users] REST2 swapping/exchange implementation in GROMACS jia jia
[gmx-users] unknown bond atom_type + SAKO MIRZAIE
[gmx-users] unknown bond atom_type + Mark Abraham
[gmx-users] unknown bond atom_type + Mark Abraham
[gmx-users] REST2 swapping/exchange implementation in GROMACS Mark Abraham
[gmx-users] mdrun not working Mark Abraham
[gmx-users] Help with gmx make_ndx Mark Abraham
[gmx-users] Help with gmx make_ndx Mark Abraham
[gmx-users] unknown bond atom_type + Mark Abraham
[gmx-users] REST2 swapping/exchange implementation in GROMACS shivangi nangia
[gmx-users] unknown bond atom_type + SAKO MIRZAIE
[gmx-users] REST2 swapping/exchange implementation in GROMACS Mark Abraham
[gmx-users] CPU running doesn't match command line Szilárd Páll
[gmx-users] unknown bond atom_type + Mark Abraham
[gmx-users] CPU running doesn't match command line Szilárd Páll
[gmx-users] unknown bond atom_type + SAKO MIRZAIE
[gmx-users] unknown bond atom_type + SAKO MIRZAIE
[gmx-users] unknown bond atom_type + SAKO MIRZAIE
[gmx-users] unknown bond atom_type + Mark Abraham
[gmx-users] Help with gmx make_ndx Quyen V. Vu
[gmx-users] Help with gmx make_ndx Nikhil Maroli
[gmx-users] atom type kalai sivam
[gmx-users] atom type Evan Lowry
[gmx-users] LINCS warning amitbehra at chemeng.iisc.ernet.in
[gmx-users] LINCS warning Justin Lemkul
[gmx-users] output file format under pbc Chang Woon Jang
[gmx-users] output file format under pbc Chang Woon Jang
[gmx-users] output file format under pbc Dd H
[gmx-users] output file format under pbc Chang Woon Jang
[gmx-users] output file format under pbc Chang Woon Jang
[gmx-users] output file format under pbc Justin Lemkul
[gmx-users] output file format under pbc Evan Lowry
[gmx-users] output file format under pbc Chang Woon Jang
[gmx-users] topology build kalai sivam
[gmx-users] X Amino Acids for Building CG Structure Elka Firmanda
[gmx-users] output file format under pbc Justin Lemkul
[gmx-users] output file format under pbc Chang Woon Jang
[gmx-users] output file format under pbc Marlon Sidore
[gmx-users] Regarding correct way to calculate diffusion constant Apramita Chand
[gmx-users] How to calculate radial distribution functions when atoms in different amino acids are named similarly Apramita Chand
[gmx-users] How to calculate radial distribution functions when atoms in different amino acids are named similarly Justin Lemkul
[gmx-users] How to calculate radial distribution functions ...(Justin Lemkul) Apramita Chand
[gmx-users] GB parameter(s) missing or negative for atom type 'xxx'. Dd H
[gmx-users] output file format under pbc Chang Woon Jang
[gmx-users] Finding the distribution of counterions around the polymer (polyelectrolyte) at larger scales Abhishek Gupta
[gmx-users] Segmentation fault Seera Suryanarayana
[gmx-users] deuterium order parameter and pbc correct Sahithya S Iyer
[gmx-users] Fwd: The results of your email commands Seera Suryanarayana
[gmx-users] Fwd: The results of your email commands Nikhil Maroli
[gmx-users] topology build Nikhil Maroli
[gmx-users] Regarding correct way to calculate diffusion constant Nikhil Maroli
[gmx-users] Segmentation fault vivek naik
[gmx-users] topology build Dd H
[gmx-users] deuterium order parameter and pbc correct Justin Lemkul
[gmx-users] Segmentation fault Justin Lemkul
[gmx-users] Segmentation fault Justin Lemkul
[gmx-users] gmx: malloc(): memory corruption Quyen V. Vu
[gmx-users] KALP-15 tutorial Roshan Shrestha
[gmx-users] gmx: malloc(): memory corruption Quyen V. Vu
[gmx-users] KALP-15 tutorial Roshan Shrestha
[gmx-users] WHAM with Pull coordinate angle-axis Lukas Zimmermann
[gmx-users] Mass Weighted Covariance matrix Tushar Modi
[gmx-users] minimum distance between the protein and its mirror image YanhuaOuyang
[gmx-users] Finding Average Net charge as a function of distance from a polymer segment Abhishek Gupta
[gmx-users] gromacs.org_gmx-users Digest, Vol 148, Issue 102 Seera Suryanarayana
[gmx-users] KALP-15 tutorial Justin Lemkul
[gmx-users] Mass Weighted Covariance matrix Justin Lemkul
[gmx-users] minimum distance between the protein and its mirror image Justin Lemkul
[gmx-users] Segmentation fault Justin Lemkul
[gmx-users] calculation of pKa Rui Neves
[gmx-users] Fwd: tau-t effects on sd integrator Sidong Tu
[gmx-users] Fwd: tau-t effects on sd integrator Justin Lemkul
[gmx-users] evaluation of influence of pH on the stability of protein Mahboobeh Eslami
[gmx-users] QM/MM simulations Clinton King
[gmx-users] QM/MM simulations Mark Abraham
[gmx-users] Fwd: tau-t effects on sd integrator Sidong Tu
[gmx-users] Grace on Mac OS Soheil Fatehiboroujeni
[gmx-users] Grace on Mac OS Daryl CHRZAN
[gmx-users] Fatal error: * of the *** bonded interactions could not be calculated because ... Chang Woon Jang
[gmx-users] minimum distance between the protein and its mirror image OuyangYanhua
[gmx-users] QM/MM simulations (Mark Abraham) Groenhof, Gerrit
[gmx-users] X Amino Acids for Building CG Structure Tsjerk Wassenaar
[gmx-users] Odd behaviour of editconf or VMD? Jernej Zidar
[gmx-users] Odd behaviour of editconf or VMD? Tsjerk Wassenaar
[gmx-users] evaluation of influence of pH on the stability of protein Mahboobeh Eslami
[gmx-users] shear flow pari lotfi
[gmx-users] Odd behaviour of editconf or VMD? Quyen V. Vu
[gmx-users] x,y,z components of forces on each atom Markus Kaukonen
[gmx-users] x,y,z components of forces on each atom Justin Lemkul
[gmx-users] minimum distance between the protein and its mirror image Justin Lemkul
[gmx-users] Fatal error: * of the *** bonded interactions could not be calculated because ... Justin Lemkul
[gmx-users] evaluation of influence of pH on the stability of protein Justin Lemkul
[gmx-users] Help with MD of water Dan Gil
[gmx-users] Fatal error: * of the *** bonded interactions could not be calculated because ... Chang Woon Jang
[gmx-users] Assigning charges to Proline residues Dan Woodall
[gmx-users] Fatal error: * of the *** bonded interactions could not be calculated because ... Justin Lemkul
[gmx-users] Assigning charges to Proline residues Justin Lemkul
[gmx-users] Fatal error: * of the *** bonded interactions could not be calculated because ... Chang Woon Jang
[gmx-users] Fatal error: * of the *** bonded interactions could not be calculated because ... Justin Lemkul
[gmx-users] Fatal error: * of the *** bonded interactions could not be calculated because ... Chang Woon Jang
[gmx-users] REST2 swapping/exchange implementation in GROMACS shivangi nangia
[gmx-users] I have questions for tabulated bonded potentials Chang Woon Jang
[gmx-users] Normal Mode Analysis failing with no error message jhon espinosa
[gmx-users] I have questions for tabulated bonded potentials Chang Woon Jang
[gmx-users] I have questions for tabulated bonded potentials Justin Lemkul
[gmx-users] I have questions for tabulated bonded potentials Chang Woon Jang
[gmx-users] I have questions for tabulated bonded potentials Justin Lemkul
[gmx-users] I have questions for tabulated bonded potentials Chang Woon Jang
[gmx-users] I have questions for tabulated bonded potentials Chang Woon Jang
[gmx-users] ATB parametrization of small molecule Sun Iba
[gmx-users] pulling the wall pari lotfi
[gmx-users] pulling the wall Evan Lowry
[gmx-users] topology build. kalai sivam
[gmx-users] Does Gromacs support MVAPICH2 & MVAPICH2-GDR? DeChang Li
[gmx-users] Force-Field for Ketals Dan Gil
[gmx-users] Does Gromacs support MVAPICH2 & MVAPICH2-GDR? Mark Abraham
[gmx-users] Three molecules in single topol.top file Chang Woon Jang
[gmx-users] topology build. Nikhil Maroli
[gmx-users] Three molecules in single topol.top file Nikhil Maroli
[gmx-users] Three molecules in single topol.top file SAKO MIRZAIE
[gmx-users] Three molecules in single topol.top file Chang Woon Jang
[gmx-users] Three molecules in single topol.top file Chang Woon Jang
[gmx-users] Three molecules in single topol.top file Nikhil Maroli
[gmx-users] Three molecules in single topol.top file Mark Abraham
[gmx-users] Three molecules in single topol.top file Chang Woon Jang
[gmx-users] Three molecules in single topol.top file Chang Woon Jang
[gmx-users] QM/MM simulations (Mark Abraham) (Groenhof, Gerrit) Clinton King
[gmx-users] Three molecules in single topol.top file SAKO MIRZAIE

Last message date: Wed Aug 31 23:24:18 CEST 2016
Archived on: Wed Aug 31 23:24:20 CEST 2016

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