August 2015 Archives by author

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Starting: Sat Aug 1 01:15:07 CEST 2015
Ending: Mon Aug 31 19:01:03 CEST 2015
Messages: 725

[gmx-users] About airtual site tutorial sujithkakkat .
[gmx-users] Regarding-virtual-sites-tutorial sujithkakkat .
[gmx-users] Regarding-virtual-sites-tutorial sujithkakkat .
[gmx-users] Unexpected free energy values. sujithkakkat .
[gmx-users] Pdb file sujithkakkat .
[gmx-users] infinite force at the membrane lipid ABEL Stephane 175950
[gmx-users] Study of sampling of villin headpiece Mark Abraham
[gmx-users] Nitrate ion doesnt remain planar after md run Mark Abraham
[gmx-users] Nitrate ion doesnt remain planar after md run Mark Abraham
[gmx-users] getting .gro file Mark Abraham
[gmx-users] Water_polarization error Mark Abraham
[gmx-users] terminal patches for cyclic peptide Mark Abraham
[gmx-users] terminal patches for cyclic peptide Mark Abraham
[gmx-users] gmx distance Mark Abraham
[gmx-users] tabulated bonded interaction functions Mark Abraham
[gmx-users] tabulated bonded interaction functions Mark Abraham
[gmx-users] Water_polarization error Mark Abraham
[gmx-users] Question about generating top file with different angle functions Mark Abraham
[gmx-users] editconf -density Mark Abraham
[gmx-users] None constraints and l-bfgs. Mark Abraham
[gmx-users] Preparation of simulation system for GdmCl and protein simulation. Mark Abraham
[gmx-users] None constraints and l-bfgs. Mark Abraham
[gmx-users] None constraints and l-bfgs. Mark Abraham
[gmx-users] Position restraint some molecules of a moleculetype in a system Mark Abraham
[gmx-users] MD simulation using TFE Mark Abraham
[gmx-users] Preparation of simulation system for GdmCl and protein simulation. Mark Abraham
[gmx-users] Pdb file Mark Abraham
[gmx-users] Pdb file Mark Abraham
[gmx-users] Force constant Mark Abraham
[gmx-users] bonded parameter Mark Abraham
[gmx-users] Change to umbrella sampling pull code Mark Abraham
[gmx-users] bonded parameter Mark Abraham
[gmx-users] bonded parameter Mark Abraham
[gmx-users] Pdb file Mark Abraham
[gmx-users] Question Mark Abraham
[gmx-users] GROMACS 5.1 official release Mark Abraham
[gmx-users] Probable bug in 5.0.4 gmx enemat Mark Abraham
[gmx-users] Problem compiling Gromacs 5.1 with XL Compiler Mark Abraham
[gmx-users] [~SOLVED] Problem compiling Gromacs 5.1 with XL Mark Abraham
[gmx-users] box size and neighbor list cut-off Mark Abraham
[gmx-users] tabulated potential - problem Mark Abraham
[gmx-users] Problems plotting gyrate.xvg Mark Abraham
[gmx-users] reproducibility of trajectory Mark Abraham
[gmx-users] Cl topology in gromacs Mark Abraham
[gmx-users] Thread, Multiple gpu, and sharing node Mark Abraham
[gmx-users] Error while configuring gmx-3.3.1 Mark Abraham
[gmx-users] Problem compiling Gromacs 5.1 Mark Abraham
[gmx-users] Problem compiling Gromacs 5.1 Mark Abraham
[gmx-users] Problem compiling Gromacs 5.1 Mark Abraham
[gmx-users] High load imbalance: 31.8% Mark Abraham
[gmx-users] AIX XLC Gromacs-5.1-rc1. Undefined reference. Underscore issue. Mark Abraham
[gmx-users] AIX XLC Gromacs-5.1-rc1. Undefined reference. Underscore issue. Mark Abraham
[gmx-users] Error while configuring gmx-3.3.1 Mark Abraham
[gmx-users] trjconv -dt issue Mark Abraham
[gmx-users] Problem compiling Gromacs 5.1 Mark Abraham
[gmx-users] trjconv -dt issue Mark Abraham
[gmx-users] Broken protein chain: "WARNING: Listed nonbonded interaction between particles ..." Mark Abraham
[gmx-users] AIX XLC Gromacs-5.1-rc1. Undefined reference. Underscore issue. Mark Abraham
[gmx-users] No Checkpoint File generated Mark Abraham
[gmx-users] make check problem Mark Abraham
[gmx-users] make check problem Mark Abraham
[gmx-users] another trjconv issue Mark Abraham
[gmx-users] Script to submit the md simulations on cluster. Mark Abraham
[gmx-users] Membrane protein insertion Mark Abraham
[gmx-users] Single point energy calculations Mark Abraham
[gmx-users] Randomly alter pdb start coordinates Mark Abraham
[gmx-users] Randomly alter pdb start coordinates Mark Abraham
[gmx-users] mdrun writes gro file in two different formats and failed visualization of trajectories Mark Abraham
[gmx-users] em.gro file doesnt show a reasonable structure in VMD Mark Abraham
[gmx-users] em.gro file doesnt show a reasonable structure in VMD Mark Abraham
[gmx-users] No ./configure file Mark Abraham
[gmx-users] No ./configure file Mark Abraham
[gmx-users] how to fix a molecule's initial configuration Mark Abraham
[gmx-users] autocorrelation function Mark Abraham
[gmx-users] Testing gromacs on IBM POWER8 Mark Abraham
[gmx-users] Comparing various MD packages Mark Abraham
[gmx-users] Probable bug in 5.0.4 gmx enemat Mark Abraham
[gmx-users] Fatal error: Residue 'GTP' not found in residue topology database" Mark Abraham
[gmx-users] autocorrelation function Mark Abraham
[gmx-users] autocorrelation function Mark Abraham
[gmx-users] autocorrelation function Mark Abraham
[gmx-users] trjcat problem Mark Abraham
[gmx-users] HREX simulation Mark Abraham
[gmx-users] No such moleculetype Mark Abraham
[gmx-users] AIX XLC Gromacs-5.1-rc1. Undefined reference. Underscore issue. Carlos Aguni
[gmx-users] AIX XLC Gromacs-5.1-rc1. Undefined reference. Underscore issue. Carlos Aguni
[gmx-users] Gromacs-5.1 XLC Seg. Fault. Carlos Aguni
[gmx-users] Cl topology in gromacs Albert
[gmx-users] gmx distance Alex
[gmx-users] gmx distance Alex
[gmx-users] gmx distance Alex
[gmx-users] Inorganic Material Simulations Alex
[gmx-users] Problem with positive total energy Alex
[gmx-users] Problem with positive total energy Alex
[gmx-users] Problem with positive total energy Alex
[gmx-users] Crashed restart hangs Alex
[gmx-users] transition rate calculation Lábas Anikó
[gmx-users] Force-field bias??? SAPNA BORAH
[gmx-users] Force-field bias??? SAPNA BORAH
[gmx-users] Force-field bias??? SAPNA BORAH
[gmx-users] Ion self-interaction energy? Rodney Versace Babilonia
[gmx-users] PBC in a closed box. Rodney Versace Babilonia
[gmx-users] PBC in a closed box. Rodney Versace Babilonia
[gmx-users] OPLS forcefield amide charge Pallavi Banerjee
[gmx-users] OPLS forcefield amide charge Pallavi Banerjee
[gmx-users] Force-field bias??? Antonio Baptista
[gmx-users] Pull parameters to Restrain motion along the Z Axis Barnett, James W
[gmx-users] what's the easiest way to generate a md trajectory for ligand flying into/being pulled out of the pocket? Barnett, James W
[gmx-users] Pull parameters to Restrain motion along the Z Axis Barnett, James W.
[gmx-users] tabulated bonded interaction functions Liz Bell
[gmx-users] tabulated bonded interaction functions Liz Bell
[gmx-users] tabulated bonded interaction functions Liz Bell
[gmx-users] tabulated bonded interaction functions Liz Bell
[gmx-users] tabulated bonded interaction functions - problem with the forces Liz Bell
[gmx-users] tabulated potential - problem Liz Bell
[gmx-users] essential dynamics and flooding Oskar Berntsson
[gmx-users] essential dynamics and flooding Oskar Berntsson
[gmx-users] SOURCE CODE FOR SOLVATE AND CONVERT-TPR Akash Deep Biswas
[gmx-users] Adding HSD residue to AMBER ff99SB-ILDN Simone Bolognini
[gmx-users] Adding HSD residue to AMBER ff99SB-ILDN Simone Bolognini
[gmx-users] Adding HSD residue to AMBER ff99SB-ILDN Simone Bolognini
[gmx-users] Ion self-interaction energy? Leandro Bortot
[gmx-users] Ion self-interaction energy? Leandro Bortot
[gmx-users] g_mmpbsa Leandro Bortot
[gmx-users] g_mmpbsa Leandro Bortot
[gmx-users] Lambada + InflateGRO2 and membrane protein simulation Brett
[gmx-users] Testing gromacs on IBM POWER8 Fabricio Cannini
[gmx-users] Building a Larger Liquid Phase - Truncate 'Vacuum' Elton Carvalho
[gmx-users] Fwd: DFTB implementation Vitaly V. Chaban
[gmx-users] getting .gro file Vitaly V. Chaban
[gmx-users] Error:EM did not converge while using polarizable ion Vitaly V. Chaban
[gmx-users] Force-field bias??? Vitaly V. Chaban
[gmx-users] Pdb file Vitaly V. Chaban
[gmx-users] binding free energy Vitaly V. Chaban
[gmx-users] OPLS and GROMOS forcefields Vitaly V. Chaban
[gmx-users] simulations of ice beginning to spin Vitaly V. Chaban
[gmx-users] Force field parameterisation Vitaly V. Chaban
[gmx-users] simulations of ice beginning to spin Vitaly V. Chaban
[gmx-users] calculate avarage and maximum non-bonded energy between energy groups Vitaly V. Chaban
[gmx-users] box volume Vitaly V. Chaban
[gmx-users] Green Kubo viscocity calculation Vitaly V. Chaban
[gmx-users] Precision of trr and checkpoint files Kevin C Chan
[gmx-users] calculating single atom changes along the trajectory as a measure of distance Michael Cristòfol Clough
[gmx-users] Fwd: NO BONDS IN TOPOLOGY FILES Alex Cullen
[gmx-users] Fatal error: Index contains atom numbers larger than the topology Marcelo Depólo
[gmx-users] gmx dos - Possible bug on 5.0.6 Marcelo Depólo
[gmx-users] gmx dos - Possible bug on 5.0.6 Marcelo Depólo
[gmx-users] Calculation of Cv Marcelo Depólo
[gmx-users] Inorganic Material Simulations ANAND AMITKUMAR Dharia
[gmx-users] Inorganic Material Simulations ANAND AMITKUMAR Dharia
[gmx-users] Hard Wall Boundary ANAND AMITKUMAR Dharia
[gmx-users] Non Periodic Coordinate File ANAND AMITKUMAR Dharia
[gmx-users] Non Periodic Coordinate File ANAND AMITKUMAR Dharia
[gmx-users] Respect waters in crystallographic pdb file? Jorge Fernandez de Cossio Diaz
[gmx-users] Respect waters in crystallographic pdb file? Jorge Fernandez de Cossio Diaz
[gmx-users] Broken protein chain: "WARNING: Listed nonbonded interaction between particles ..." Jorge Fernandez de Cossio Diaz
[gmx-users] What's the point of adding ions to neutralize the system? Jorge Fernandez de Cossio Diaz
[gmx-users] Broken protein chain: "WARNING: Listed nonbonded interaction between particles ..." Jorge Fernandez de Cossio Diaz
[gmx-users] Broken protein chain: "WARNING: Listed nonbonded Jorge Fernandez de Cossio Diaz
[gmx-users] em_cnt_rna.jpg soumadwip ghosh (via Google Drive)
[gmx-users] genbox, solvate, insert-molecules Joseph Dufresne
[gmx-users] No default Proper Dih. types Dusan
[gmx-users] trjconv -dt issue Matthias Ernst
[gmx-users] trjconv -dt issue Matthias Ernst
[gmx-users] another trjconv issue Matthias Ernst
[gmx-users] PMF using umbrella sampling and Gromacs 5.0 Eudes Fileti
[gmx-users] Essential Dynamics and Umbrella Sampling ANDRES ADOLFO ORTEGA GUERRERO
[gmx-users] Blowing up Victor Rosas Garcia
[gmx-users] CNT is apparently broken during energy minimization step Victor Rosas Garcia
[gmx-users] itp file - number of function Victor Rosas Garcia
[gmx-users] What's the point of adding ions to neutralize the system? Victor Rosas Garcia
[gmx-users] Distribution of the TFE/Water molecules around a peptide Adriana Garro
[gmx-users] charged group problem Adriana Garro
[gmx-users] Charged group problem Adriana Garro
[gmx-users] Charged group problem Adriana Garro
[gmx-users] extend a simulation just with xtc file Adriana Garro
[gmx-users] Problem with positive total energy Sunil Ghimire
[gmx-users] Problem with positive total energy Sunil Ghimire
[gmx-users] Pdb file Sunil Ghimire
[gmx-users] Pdb file Sunil Ghimire
[gmx-users] Pdb file Sunil Ghimire
[gmx-users] Heat autocorrelation function Sunil Ghimire
[gmx-users] Heat autocorrelation function Sunil Ghimire
[gmx-users] Heat autocorrelation function Sunil Ghimire
[gmx-users] autocorrelation function Sunil Ghimire
[gmx-users] autocorrelation function Sunil Ghimire
[gmx-users] autocorrelation function Sunil Ghimire
[gmx-users] autocorrelation function Sunil Ghimire
[gmx-users] Calculation of Cv Sunil Ghimire
[gmx-users] Calculation of Cv Sunil Ghimire
[gmx-users] Calculation of Cv Sunil Ghimire
[gmx-users] Martini v2.2 and water freezing Khuong Truong Gia
[gmx-users] Position restraint some molecules of a moleculetype in a system Khuong Truong Gia
[gmx-users] Umbrella Sampling - Experiment Question Douglas Grahame
[gmx-users] Fwd: DFTB implementation (Vitaly V. Chaban) Groenhof, Gerrit
[gmx-users] how to calculate ESP at certain position (Zhenyu Meng) Groenhof, Gerrit
[gmx-users] 2. Proton transfer reaction in gromacs (Padmani Sandhu) Groenhof, Gerrit
[gmx-users] Pressure from Ke and Virial from .edr Hardy, Adam
[gmx-users] getting .gro file Mehrnoosh Hazrati
[gmx-users] Force constant Mehrnoosh Hazrati
[gmx-users] itp file - number of function Mehrnoosh Hazrati
[gmx-users] Fatal error: No molecule were defined in the system Mehrnoosh Hazrati
[gmx-users] Membrane protein insertion/orientation methods Yasser Almeida Hernández
[gmx-users] Membrane protein insertion/orientation methods Yasser Almeida Hernández
[gmx-users] Membrane protein insertion Yasser Almeida Hernández
[gmx-users] Membrane protein insertion Yasser Almeida Hernández
[gmx-users] TFE Emran Heshmati
[gmx-users] simulations of ice beginning to spin Nathan K Houtz
[gmx-users] simulations of ice beginning to spin Nathan K Houtz
[gmx-users] simulations of ice beginning to spin Nathan K Houtz
[gmx-users] simulations of ice beginning to spin Nathan K Houtz
[gmx-users] chemical potential differences between two component liquids and crystal structures in gromacs Nathan K Houtz
[gmx-users] PMF using umbrella sampling and Gromacs 5.0 Jochen Hub
[gmx-users] Pull parameters to Restrain motion along the Z Axis Live King
[gmx-users] Pull parameters to Restrain motion along the Z Axis Live King
[gmx-users] structure factors Raisa Kociurzynski
[gmx-users] force field Maryam Kowsar
[gmx-users] force field Maryam Kowsar
[gmx-users] force field Maryam Kowsar
[gmx-users] bonded parameter Maryam Kowsar
[gmx-users] charge in *.n2t file Maryam Kowsar
[gmx-users] Problem compiling Gromacs 5.1 Kroon, P.C.
[gmx-users] Martini v2.2 and water freezing Peter Kroon
[gmx-users] tabulated bonded interaction functions Peter Kroon
[gmx-users] Split Trajectory file into parts Peter Kroon
[gmx-users] Regarding positive potential energy Sathish Kumar
[gmx-users] High speed performance Kutzner, Carsten
[gmx-users] High speed performance Kutzner, Carsten
[gmx-users] no domain decomposition error while simulating membrane protein Kutzner, Carsten
[gmx-users] essential dynamics and flooding Kutzner, Carsten
[gmx-users] no domain decomposition error while simulating membrane protein Kutzner, Carsten
[gmx-users] Input files for performance analysis Kutzner, Carsten
[gmx-users] how salt concentration influence the cutoff distances for hbond and salt bridges LW
[gmx-users] Building a Larger Liquid Phase - Truncate 'Vacuum' Justin Lemkul
[gmx-users] Fwd: DFTB implementation Justin Lemkul
[gmx-users] Error:EM did not converge while using polarizable ion Justin Lemkul
[gmx-users] Regarding-virtual-sites-tutorial Justin Lemkul
[gmx-users] Error:EM did not converge while using polarizable ion Justin Lemkul
[gmx-users] Regarding-virtual-sites-tutorial Justin Lemkul
[gmx-users] MD run complete but ligand not showing up Justin Lemkul
[gmx-users] assigning two ligand in gromacs with amber99sb force filed Justin Lemkul
[gmx-users] Protein-Ligand Justin Lemkul
[gmx-users] gmx distance Justin Lemkul
[gmx-users] Error:EM did not converge while using polarizable ion Justin Lemkul
[gmx-users] Ion self-interaction energy? Justin Lemkul
[gmx-users] g_hbond Justin Lemkul
[gmx-users] Error:EM did not converge while using polarizable ion Justin Lemkul
[gmx-users] Solvatebox from itp GAFF organic solvents and amber solute. Justin Lemkul
[gmx-users] Solvatebox from itp GAFF organic solvents and amber solute. Justin Lemkul
[gmx-users] Error:EM did not converge while using polarizable ion Justin Lemkul
[gmx-users] Inorganic Material Simulations Justin Lemkul
[gmx-users] Force-field bias??? Justin Lemkul
[gmx-users] forming disulfide linkage between two chains Justin Lemkul
[gmx-users] SOURCE CODE FOR SOLVATE AND CONVERT-TPR Justin Lemkul
[gmx-users] genbox, solvate, insert-molecules Justin Lemkul
[gmx-users] Solvatebox from itp GAFF organic solvents and amber solute. Justin Lemkul
[gmx-users] Force-field bias??? Justin Lemkul
[gmx-users] Solvatebox from itp GAFF organic solvents and amber solute. Justin Lemkul
[gmx-users] Solvatebox from itp GAFF organic solvents and amber solute. Justin Lemkul
[gmx-users] Solvatebox from itp GAFF organic solvents and amber solute. Justin Lemkul
[gmx-users] Hard Wall Boundary Justin Lemkul
[gmx-users] Solvatebox from itp GAFF organic solvents and amber solute. Justin Lemkul
[gmx-users] Error:EM did not converge while using polarizable ion Justin Lemkul
[gmx-users] Output frames within a defined distance range Justin Lemkul
[gmx-users] problem in umbrella sampling Justin Lemkul
[gmx-users] distance restraint Justin Lemkul
[gmx-users] How to perform MD in TFE+solvent solution in Gromacs Justin Lemkul
[gmx-users] force field Justin Lemkul
[gmx-users] Can not run energy minimization for the protein-lipid system. Justin Lemkul
[gmx-users] None constraints and l-bfgs. Justin Lemkul
[gmx-users] None constraints and l-bfgs. Justin Lemkul
[gmx-users] force field Justin Lemkul
[gmx-users] Umbrella sampling sanity check Justin Lemkul
[gmx-users] problem in umbrella sampling Justin Lemkul
[gmx-users] Blowing up Justin Lemkul
[gmx-users] Charmm 36 parameter file for gromacs Justin Lemkul
[gmx-users] Distance restrain with dummy atom Justin Lemkul
[gmx-users] Distance restrain with dummy atom Justin Lemkul
[gmx-users] Charmm 36 parameter file for gromacs Justin Lemkul
[gmx-users] pdb file for united atom force fields Justin Lemkul
[gmx-users] sample working DNA file? Justin Lemkul
[gmx-users] Charmm 36 parameter file for gromacs Justin Lemkul
[gmx-users] Question Justin Lemkul
[gmx-users] Change to umbrella sampling pull code Justin Lemkul
[gmx-users] Charged group problem Justin Lemkul
[gmx-users] Distance restrain with dummy atom Justin Lemkul
[gmx-users] Change to umbrella sampling pull code Justin Lemkul
[gmx-users] Question Justin Lemkul
[gmx-users] TFE Justin Lemkul
[gmx-users] introduce Fluor as a accepotor in calculating hbonds Justin Lemkul
[gmx-users] MD simulation using TFE Justin Lemkul
[gmx-users] Fwd: MD simulation using TFE Justin Lemkul
[gmx-users] Extending simulation with modifing .mdp file Justin Lemkul
[gmx-users] Pressure from Ke and Virial from .edr Justin Lemkul
[gmx-users] How error estimate is calculated by g_energy? Justin Lemkul
[gmx-users] CNT is apparently broken during energy minimization step Justin Lemkul
[gmx-users] GROMOS atp file Justin Lemkul
[gmx-users] simulation acceleration of SWM4-NDP water and ions Justin Lemkul
[gmx-users] GROMOS atp file Justin Lemkul
[gmx-users] log file not writing simulation time in continuous manner Justin Lemkul
[gmx-users] infinite force at the membrane lipid Justin Lemkul
[gmx-users] Termini database-more details , meaning of each lines and how to add or delete atoms-reg Justin Lemkul
[gmx-users] g_mmpbsa Justin Lemkul
[gmx-users] itp file - number of function Justin Lemkul
[gmx-users] Respect waters in crystallographic pdb file? Justin Lemkul
[gmx-users] box size and neighbor list cut-off Justin Lemkul
[gmx-users] gromacs 4.6.1 installation problem Justin Lemkul
[gmx-users] Error: 'mdrun_mpi' is not a GROMACS command. Justin Lemkul
[gmx-users] Problems plotting gyrate.xvg Justin Lemkul
[gmx-users] Problems plotting gyrate.xvg Justin Lemkul
[gmx-users] mdrun writes gro file in two different formats and failed visualization of trajectories Justin Lemkul
[gmx-users] Error while configuring gmx-3.3.1 Justin Lemkul
[gmx-users] Adding HSD residue to AMBER ff99SB-ILDN Justin Lemkul
[gmx-users] CHARMM forcefield parameters for carbon naotubes Justin Lemkul
[gmx-users] A query about nsteps Justin Lemkul
[gmx-users] Adding HSD residue to AMBER ff99SB-ILDN Justin Lemkul
[gmx-users] Problem compiling Gromacs 5.1 Justin Lemkul
[gmx-users] Respect waters in crystallographic pdb file? Justin Lemkul
[gmx-users] Fatal error: Index contains atom numbers larger than the topology Justin Lemkul
[gmx-users] Incorrect number of parameters - found 3, expected 1 or 1 for Polarization. Justin Lemkul
[gmx-users] Broken protein chain: "WARNING: Listed nonbonded interaction between particles ..." Justin Lemkul
[gmx-users] What's the point of adding ions to neutralize the system? Justin Lemkul
[gmx-users] Incorrect number of parameters - found 3, expected 1 or 1 for Polarization. Justin Lemkul
[gmx-users] Broken protein chain: "WARNING: Listed nonbonded Justin Lemkul
[gmx-users] Non Periodic Coordinate File Justin Lemkul
[gmx-users] Incorrect number of parameters - found 3, expected 1 or 1 for Polarization. Justin Lemkul
[gmx-users] Problem compiling Gromacs 5.1 Justin Lemkul
[gmx-users] Incorrect number of parameters - found 3, expected 1 or 1 for Polarization. Justin Lemkul
[gmx-users] Modified Dihedral Potential Justin Lemkul
[gmx-users] OPLS and GROMOS forcefields Justin Lemkul
[gmx-users] mdrun writes gro file in two different formats and failed visualization of trajectories Justin Lemkul
[gmx-users] simulations of ice beginning to spin Justin Lemkul
[gmx-users] gmx dos - Possible bug on 5.0.6 Justin Lemkul
[gmx-users] em.gro file doesnt show a reasonable structure in VMD Justin Lemkul
[gmx-users] Bond rotation freedom or mobility Justin Lemkul
[gmx-users] Helicity over simulation time? Justin Lemkul
[gmx-users] probability distributions in gmx Justin Lemkul
[gmx-users] calculate average and maximum non-bonded energy between energy groups Justin Lemkul
[gmx-users] Position restrain Bilayer Justin Lemkul
[gmx-users] what's the easiest way to generate a md trajectory for ligand flying into/being pulled out of the pocket? Justin Lemkul
[gmx-users] what's the easiest way to generate a md trajectory for ligand flying into/being pulled out of the pocket? Justin Lemkul
[gmx-users] Restart -append Justin Lemkul
[gmx-users] calculate average and maximum non-bonded energy between energy groups Justin Lemkul
[gmx-users] sanjay (membrane dynamics) Justin Lemkul
[gmx-users] what's the easiest way to generate a md trajectory for ligand flying into/being pulled out of the pocket? Justin Lemkul
[gmx-users] g_chi Segmentation fault for -maxchi greater than 3 Justin Lemkul
[gmx-users] OPLS forcefield amide charge Justin Lemkul
[gmx-users] Fatal error: Residue 'GTP' not found in residue topology, database" Justin Lemkul
[gmx-users] g_chi Segmentation fault for -maxchi greater than 3 Justin Lemkul
[gmx-users] DPPC/DPPE minim.mdp Justin Lemkul
[gmx-users] Membrane simulation fatal error Justin Lemkul
[gmx-users] adding hydrogens to pdb file Justin Lemkul
[gmx-users] regarding box volume Justin Lemkul
[gmx-users] Split Trajectory file into parts Justin Lemkul
[gmx-users] create custom position restraints for martini ff Justin Lemkul
[gmx-users] create custom position restraints for martini ff Justin Lemkul
[gmx-users] Protein-Ligand Covalent Bonds Justin Lemkul
[gmx-users] g_select gromacs version 4.6.3 Justin Lemkul
[gmx-users] mdrun error Justin Lemkul
[gmx-users] Fatal error: Residue 'GTP' not found in residue topology database Justin Lemkul
[gmx-users] Calculation of Cv Justin Lemkul
[gmx-users] Fwd: NO BONDS IN TOPOLOGY FILES Justin Lemkul
[gmx-users] vaccume simulation Justin Lemkul
[gmx-users] Is "dVremain/dl" related to "fep-lambdas"? Igor Leontyev
[gmx-users] Question about generating top file with different angle functions. Zhenhai Li
[gmx-users] Question about generating top file with different angle functions Zhenhai Li
[gmx-users] Question about generating top file with different angle functions (Mark Abraham) Zhenhai Li
[gmx-users] editconf -density James Lord
[gmx-users] editconf -density James Lord
[gmx-users] Gromos 53a6, .mdp parameters for reaction field James Lord
[gmx-users] box size and neighbor list cut-off Johnny Lu
[gmx-users] Respect waters in crystallographic pdb file? Johnny Lu
[gmx-users] box size and neighbor list cut-off Johnny Lu
[gmx-users] box size and neighbor list cut-off Johnny Lu
[gmx-users] Thread, Multiple gpu, and sharing node Johnny Lu
[gmx-users] Restart -append Johnny Lu
[gmx-users] How do I calculate the difference between two energy values? Johnny Lu
[gmx-users] Split Trajectory file into parts Johnny Lu
[gmx-users] regarding box volume Johnny Lu
[gmx-users] adding hydrogens to pdb file Johnny Lu
[gmx-users] adding hydrogens to pdb file Johnny Lu
[gmx-users] reproducibility of trajectory Qing Lv
[gmx-users] reproducibility of trajectory Qing Lv
[gmx-users] reproducibility of trajectory Qing Lv
[gmx-users] question about g_sas: dgSolv ANTHONY C MANSON
[gmx-users] computation of energy for energygrps + problem using g_enemat ANTHONY C MANSON
[gmx-users] assigning two ligand in gromacs with amber99sb force filed SAKO MIRZAIE
[gmx-users] what's the easiest way to generate a md trajectory for ligand flying into/being pulled out of the pocket? Victor Ma
[gmx-users] what's the easiest way to generate a md trajectory for ligand flying into/being pulled out of the pocket? Victor Ma
[gmx-users] what's the easiest way to generate a md trajectory for ligand flying into/being pulled out of the pocket? Victor Ma
[gmx-users] what's the easiest way to generate a md trajectory for ligand flying into/being pulled out of the pocket? Victor Ma
[gmx-users] Surface roughness Erik Marklund
[gmx-users] pairwise h-bonds Erik Marklund
[gmx-users] pairwise h-bonds Erik Marklund
[gmx-users] terminal patches for cyclic peptide Nikhil Maroli
[gmx-users] Termini database-more details , meaning of each lines and how to add or delete atoms-reg Nikhil Maroli
[gmx-users] Fatal error: No molecule were defined in the system Repic Matej
[gmx-users] Impact of ignoring hydrogens Repic Matej
[gmx-users] HREX simulation Shyno Mathew
[gmx-users] HREX simulation Shyno Mathew
[gmx-users] Coulomb barriers and Coulomb Softcore Potential Andreas Mecklenfeld
[gmx-users] Coulomb barriers and Coulomb Softcore Potential Andreas Mecklenfeld
[gmx-users] REMD temperature trajectory Nawel Mele
[gmx-users] Fwd: DFTB implementation Zhenyu Meng
[gmx-users] g_rdf problem Zhenyu Meng
[gmx-users] how to calculate ESP at certain position Zhenyu Meng
[gmx-users] how to calculate ESP at certain position Zhenyu Meng
[gmx-users] how to calculate ESP at certain position (Zhenyu Meng) Zhenyu Meng
[gmx-users] make check problem Zhenyu Meng
[gmx-users] make check problem Zhenyu Meng
[gmx-users] make check problem Zhenyu Meng
[gmx-users] Few queries about microsecond long simulations Felipe Merino
[gmx-users] Problems plotting gyrate.xvg Felipe Merino
[gmx-users] Few queries about microsecond long simulations Felipe Merino
[gmx-users] Problem compiling Gromacs 5.1 Felipe Merino
[gmx-users] Problem compiling Gromacs 5.1 Felipe Merino
[gmx-users] g_chi Segmentation fault for -maxchi greater than 3 Dina Mirijanian
[gmx-users] g_chi Segmentation fault for -maxchi greater than 3 Dina Mirijanian
[gmx-users] g_chi Segmentation fault for -maxchi greater than 3 Dina Mirijanian
[gmx-users] g_chi Segmentation fault for -maxchi greater than 3 Dina Mirijanian
[gmx-users] Probable bug in 5.0.4 gmx enemat Tushar Ranjan Moharana
[gmx-users] Probable bug in 5.0.4 gmx enemat Tushar Ranjan Moharana
[gmx-users] calculate avarage and maximum non-bonded energy between energy groups Tushar Ranjan Moharana
[gmx-users] calculate average and maximum non-bonded energy between energy groups Tushar Ranjan Moharana
[gmx-users] calculate average and maximum non-bonded energy between energy groups Tushar Ranjan Moharana
[gmx-users] Probable bug in 5.0.4 gmx enemat Tushar Ranjan Moharana
[gmx-users] how to calculate ESP at certain position André Farias de Moura
[gmx-users] PBC in a closed box. André Farias de Moura
[gmx-users] how to calculate ESP at certain position André Farias de Moura
[gmx-users] Force constant André Farias de Moura
[gmx-users] 1, 3-dipalmitoyl-2-oleoyl parameterization based on Berger lipid parameters Anna Möller
[gmx-users] WG: 1, 3-dipalmitoyl-2-oleoyl parameterization based on Berger Lipid parameters Möller, Anna Cäcilie
[gmx-users] Regarding g_sham Naba
[gmx-users] Regarding g_sham Naba
[gmx-users] g_sham Naba
[gmx-users] g_sham Naba
[gmx-users] sample working DNA file? Naba
[gmx-users] g_sham Naba
[gmx-users] g_sham Naba
[gmx-users] g_sham Naba
[gmx-users] Output frames within a defined distance range Nash, Anthony
[gmx-users] Output frames within a defined distance range Nash, Anthony
[gmx-users] Umbrella sampling sanity check Nash, Anthony
[gmx-users] Change to umbrella sampling pull code Nash, Anthony
[gmx-users] Change to umbrella sampling pull code Nash, Anthony
[gmx-users] Change to umbrella sampling pull code Nash, Anthony
[gmx-users] distance issues with umbrella sampling Nash, Anthony
[gmx-users] High load imbalance: 31.8% Nash, Anthony
[gmx-users] High load imbalance: 31.8% Nash, Anthony
[gmx-users] High load imbalance: 31.8% Nash, Anthony
[gmx-users] Force field parameterisation Nash, Anthony
[gmx-users] Membrane protein insertion Nash, Anthony
[gmx-users] PMF using umbrella sampling and Gromacs 5.0 Christopher Neale
[gmx-users] OPLS and GROMOS forcefields Stella Nickerson
[gmx-users] OPLS forcefield amide charge Stella Nickerson
[gmx-users] OPLS forcefield amide charge Stella Nickerson
[gmx-users] Problem compiling Gromacs 5.1 Atsutoshi Okabe
[gmx-users] Free energy calculation using inter-molecular bonded interaction Atsutoshi Okabe
[gmx-users] Free Energy Calculation Rabindra Oliya
[gmx-users] calculating single atom changes along the trajectory as a measure of distance PAVAN PAYGHAN
[gmx-users] gromacs.org_gmx-users Digest, Vol 136, Issue 19 PAVAN PAYGHAN
[gmx-users] Study of sampling of villin headpiece Mario Fernández Pendás
[gmx-users] Study of sampling of villin headpiece Mario Fernández Pendás
[gmx-users] Topology for DOPC lipid Charmm36 ff Vy Phan
[gmx-users] Topology for DOPC lipid Charmm36 ff Vy Phan
[gmx-users] Can not run energy minimization for the protein-lipid system. Vy Phan
[gmx-users] Charmm 36 parameter file for gromacs Vy Phan
[gmx-users] Charmm 36 parameter file for gromacs Vy Phan
[gmx-users] Charmm 36 parameter file for gromacs Vy Phan
[gmx-users] Charmm 36 parameter file for gromacs Vy Phan
[gmx-users] infinite force at the membrane lipid Vy Phan
[gmx-users] infinite force at the membrane lipid Vy Phan
[gmx-users] infinite force at the membrane lipid Vy Phan
[gmx-users] High speed performance Szilárd Páll
[gmx-users] High speed performance Szilárd Páll
[gmx-users] Tesla K40 and K80 performance for Gromacs Szilárd Páll
[gmx-users] High load imbalance: 31.8% Szilárd Páll
[gmx-users] High load imbalance: 31.8% Szilárd Páll
[gmx-users] High load imbalance: 31.8% Szilárd Páll
[gmx-users] Testing gromacs on IBM POWER8 Szilárd Páll
[gmx-users] gmx cluster cut off RJ
[gmx-users] probability distributions in gmx RJ
[gmx-users] Helicity over simulation time? Rajiv
[gmx-users] CHARMM forcefield parameters for carbon naotubes Sanchaita Rajkhowa
[gmx-users] Gromos 53a6, .mdp parameters for reaction field Mohsen Ramezanpour
[gmx-users] Problems plotting gyrate.xvg Daniela Rivas
[gmx-users] Problems plotting gyrate.xvg Daniela Rivas
[gmx-users] Problems plotting gyrate.xvg Daniela Rivas
[gmx-users] Problems plotting gyrate.xvg Daniela Rivas
[gmx-users] Tesla K40 and K80 performance for Gromacs Zheng Ruan
[gmx-users] inversion potential Nima Sa
[gmx-users] implicit solvation on gpu Sana Saeed
[gmx-users] How to perform MD in TFE+solvent solution in Gromacs Bikash Ranjan Sahoo
[gmx-users] MD simulation using TFE Bikash Ranjan Sahoo
[gmx-users] How to perform MD in TFE+solvent solution in Gromacs Bikash Ranjan Sahoo
[gmx-users] MD simulation using TFE Bikash Ranjan Sahoo
[gmx-users] MD simulation using TFE Bikash Ranjan Sahoo
[gmx-users] Fwd: MD simulation using TFE Bikash Ranjan Sahoo
[gmx-users] Comparing various MD packages Sabyasachi Sahoo
[gmx-users] Input files for performance analysis Sabyasachi Sahoo
[gmx-users] problem in umbrella sampling Rajneet kaur Saini
[gmx-users] No ./configure file Raag Saluja
[gmx-users] Fatal error: Residue 'GTP' not found in residue topology database" Raag Saluja
[gmx-users] gromacs.org_gmx-users Digest, Vol 136, Issue 133 Raag Saluja
[gmx-users] Fatal error: Residue 'GTP' not found in residue topology database Raag Saluja
[gmx-users] Configuration bug preventing GROMACS 5.0 build with Intel compiler? Åke Sandgren
[gmx-users] Proton transfer reaction in gromacs Padmani Sandhu
[gmx-users] Error while configuring gmx-3.3.1 Padmani Sandhu
[gmx-users] Error while configuring gmx-3.3.1 Padmani Sandhu
[gmx-users] Error while configuring gmx-3.3.1 Padmani Sandhu
[gmx-users] Error while configuring gmx-3.3.1 Padmani Sandhu
[gmx-users] Topology for DOPC lipid Charmm36 ff Catarina A. Carvalheda dos Santos
[gmx-users] Membrane protein insertion/orientation methods Catarina A. Carvalheda dos Santos
[gmx-users] Free energy calculation - parallelization Andreas Schöppach
[gmx-users] Few queries about microsecond long simulations Ganesh Shahane
[gmx-users] Few queries about microsecond long simulations Ganesh Shahane
[gmx-users] Solvatebox from itp GAFF organic solvents and amber solute. Sharapa
[gmx-users] Solvatebox from itp GAFF organic solvents and amber solute. Sharapa
[gmx-users] Solvatebox from itp GAFF organic solvents and amber solute. Sharapa
[gmx-users] Solvatebox from itp GAFF organic solvents and amber solute. Sharapa
[gmx-users] Solvatebox from itp GAFF organic solvents and amber solute. Sharapa
[gmx-users] Solvatebox from itp GAFF organic solvents and amber solute. Sharapa
[gmx-users] Solvatebox from itp GAFF organic solvents and amber solute. Sharapa
[gmx-users] Add new integrator Michael Shirts
[gmx-users] Coulomb barriers and Coulomb Softcore Potential Michael Shirts
[gmx-users] Is "dVremain/dl" related to "fep-lambdas"? Michael Shirts
[gmx-users] chemical potential differences between two component liquids and crystal structures in gromacs Michael Shirts
[gmx-users] HREX simulation Michael Shirts
[gmx-users] HREX simulation Michael Shirts
[gmx-users] Nitrate ion doesnt remain planar after md run Aishwary Shivgan
[gmx-users] Question about generating top file with different angle functions. Aishwary Shivgan
[gmx-users] Green Kubo viscocity calculation Aishwary Shivgan
[gmx-users] Green Kubo viscocity calculation Aishwary Shivgan
[gmx-users] gromacs 4.6.1 installation problem Roshan Shrestha
[gmx-users] Nitrate ion doesnt remain planar after md run Meena Singh
[gmx-users] gromacs.org_gmx-users Digest, Vol 136, Issue 6 Meena Singh
[gmx-users] Force-field bias??? Smith, Micholas D.
[gmx-users] Force-field bias??? Smith, Micholas D.
[gmx-users] how salt concentration influence the cutoff distances for hbond and salt bridges Smith, Micholas D.
[gmx-users] Output frames within a defined distance range Smith, Micholas D.
[gmx-users] Protein-Ligand Interactions Smith, Micholas D.
[gmx-users] g_sham Smith, Micholas D.
[gmx-users] Distribution of the TFE/Water molecules around a peptide Smith, Micholas D.
[gmx-users] g_sham Smith, Micholas D.
[gmx-users] TFE Smith, Micholas D.
[gmx-users] Problems plotting gyrate.xvg Smith, Micholas D.
[gmx-users] Problems plotting gyrate.xvg Smith, Micholas D.
[gmx-users] Problems plotting gyrate.xvg Smith, Micholas D.
[gmx-users] What's the point of adding ions to neutralize the system? Smith, Micholas D.
[gmx-users] g_sham Smith, Micholas D.
[gmx-users] g_sham Smith, Micholas D.
[gmx-users] Add new integrator Eric Smoll
[gmx-users] Add new integrator Eric Smoll
[gmx-users] Question Eric Smoll
[gmx-users] Question Eric Smoll
[gmx-users] Gromacs 4.5 or 4.6??? Eric Smoll
[gmx-users] simulations of ice beginning to spin Eric Smoll
[gmx-users] Bond rotation freedom or mobility Eric Smoll
[gmx-users] distance issues with umbrella sampling Nima Soltani
[gmx-users] Heat autocorrelation function David van der Spoel
[gmx-users] Heat autocorrelation function David van der Spoel
[gmx-users] gmx dos - Possible bug on 5.0.6 David van der Spoel
[gmx-users] Green Kubo viscocity calculation David van der Spoel
[gmx-users] Green Kubo viscocity calculation David van der Spoel
[gmx-users] Calculation of Cv David van der Spoel
[gmx-users] editconf -density Dan Sponseller
[gmx-users] How do I calculate the difference between two energy values? Peter Stern
[gmx-users] How do I calculate the difference between two energy values? Peter Stern
[gmx-users] Impact of ignoring hydrogens Peter Stern
[gmx-users] Script to submit the md simulations on cluster. Seera Suryanarayana
[gmx-users] g_select gromacs version 4.6.3 Stephanie Teich-McGoldrick
[gmx-users] DPPC benchmark has different behavior on different machines Vincent Ustach
[gmx-users] segfault with g_chi Rafael I. Silverman y de la Vega
[gmx-users] segfault with g_chi Rafael I. Silverman y de la Vega
[gmx-users] Randomly alter pdb start coordinates PER HENRY ANDREAS WITTLER
[gmx-users] calculating single atom changes along the trajectory as a measure of distance Tsjerk Wassenaar
[gmx-users] re: calculating single atom changes along the trajectory as a measure of distance Tsjerk Wassenaar
[gmx-users] structure factors Tsjerk Wassenaar
[gmx-users] conformational entropy with/without jumps Tsjerk Wassenaar
[gmx-users] Membrane protein insertion/orientation methods Tsjerk Wassenaar
[gmx-users] gromacs 4.6.1 installation problem Jordan Wolfson
[gmx-users] No such moleculetype Jordan Wolfson
[gmx-users] Protein-Ligand Covalent Bonds Jordan Wolfson
[gmx-users] Protein-Ligand Covalent Bonds Jordan Wolfson
[gmx-users] Calculating RDF Using Closet Atom Boning Wu
[gmx-users] conformational entropy with/without jumps Ahmet Yıldırım
[gmx-users] No Checkpoint File generated Chunlei ZHANG
[gmx-users] DPPC/DPPE minim.mdp Poncho Arvayo Zatarain
[gmx-users] No such moleculetype DPPE Poncho Arvayo Zatarain
[gmx-users] Problem compiling Gromacs 5.1 with XL Compiler Jernej Zidar
[gmx-users] [~SOLVED] Problem compiling Gromacs 5.1 with XL Jernej Zidar
[gmx-users] g_hbond jwillcox at andrew.cmu.edu
[gmx-users] Membrane simulation fatal error muhammad tahir ayub
[gmx-users] Blowing up faride badalkhani
[gmx-users] Blowing up faride badalkhani
[gmx-users] pdb file for united atom force fields faride badalkhani
[gmx-users] GROMOS atp file faride badalkhani
[gmx-users] GROMOS atp file faride badalkhani
[gmx-users] GROMOS atp file faride badalkhani
[gmx-users] em.gro file doesnt show a reasonable structure in VMD faride badalkhani
[gmx-users] em.gro file doesnt show a reasonable structure in VMD faride badalkhani
[gmx-users] pairwise h-bonds bernhard
[gmx-users] pairwise h-bonds bernhard
[gmx-users] mdp file for slab geometry anu chandra
[gmx-users] Hole in the membrane during initial equilibration anu chandra
[gmx-users] Hole in the membrane during initial equilibration anu chandra
[gmx-users] Warning with ewald-geometry = 3dc anu chandra
[gmx-users] Warning with ewald-geometry = 3dc anu chandra
[gmx-users] Distance restrain with dummy atom anu chandra
[gmx-users] Distance restrain with dummy atom anu chandra
[gmx-users] Distance restrain with dummy atom anu chandra
[gmx-users] Distance restrain with dummy atom anu chandra
[gmx-users] log file not writing simulation time in continuous manner anu chandra
[gmx-users] Difference in molecule wrapping in gro file anu chandra
[gmx-users] log file not writing simulation time in continuous manner anu chandra
[gmx-users] Few queries about microsecond long simulations anu chandra
[gmx-users] Few queries about microsecond long simulations anu chandra
[gmx-users] Error: 'mdrun_mpi' is not a GROMACS command. anu chandra
[gmx-users] Error: 'mdrun_mpi' is not a GROMACS command. anu chandra
[gmx-users] Few queries about microsecond long simulations anu chandra
[gmx-users] Few queries about microsecond long simulations anu chandra
[gmx-users] mdrun writes gro file in two different formats and failed visualization of trajectories anu chandra
[gmx-users] A query about nsteps anu chandra
[gmx-users] mdrun writes gro file in two different formats and failed visualization of trajectories anu chandra
[gmx-users] sanjay (membrane dynamics) sanjay choubey
[gmx-users] None constraints and l-bfgs. Dawid das
[gmx-users] None constraints and l-bfgs. Dawid das
[gmx-users] None constraints and l-bfgs. Dawid das
[gmx-users] None constraints and l-bfgs. Dawid das
[gmx-users] None constraints and l-bfgs. Dawid das
[gmx-users] None constraints and l-bfgs. Dawid das
[gmx-users] How error estimate is calculated by g_energy? Dawid das
[gmx-users] Appending to files that were copied. Dawid das
[gmx-users] Modified Dihedral Potential atanu das
[gmx-users] Modified Dihedral Potential atanu das
[gmx-users] Dihedral Angle Cross-correlation Function atanu das
[gmx-users] Surface roughness gozde ergin
[gmx-users] Local pressure of water gozde ergin
[gmx-users] Local pressure of water gozde ergin
[gmx-users] Umbrella sampling and transmission coefficient gozde ergin
[gmx-users] force-force correlation function gozde ergin
[gmx-users] autocorrelation function gozde ergin
[gmx-users] CNT is apparently broken during energy minimization step soumadwip ghosh
[gmx-users] Single point energy calculations soumadwip ghosh
[gmx-users] Single point energy calculations soumadwip ghosh
[gmx-users] box volume soumadwip ghosh
[gmx-users] regarding box volume soumadwip ghosh
[gmx-users] Problem compiling Gromacs 5.1 atsutoshi0708 at gmail.com
[gmx-users] how to fix a molecule's initial configuration li he
[gmx-users] how to fix a molecule's initial configuration li he
[gmx-users] introduce Fluor as a accepotor in calculating hbonds nazli kashani javid
[gmx-users] trjcat problem pratibha kapoor
[gmx-users] forming disulfide linkage between two chains tasneem kausar
[gmx-users] mdrun error tasneem kausar
[gmx-users] vaccume simulation tasneem kausar
[gmx-users] High speed performance Asmaa El khodary
[gmx-users] High speed performance Asmaa El khodary
[gmx-users] High speed performance Asmaa El khodary
[gmx-users] High speed performance Asmaa El khodary
[gmx-users] Extending simulation with modifing .mdp file Asmaa El khodary
[gmx-users] Error: 'mdrun_mpi' is not a GROMACS command. Asmaa El khodary
[gmx-users] problem with append option while extending simulation Asmaa El khodary
[gmx-users] Particle Insertion Method robby manrique
[gmx-users] Alchemical free energy calculations - right choice of lambda points? What else might I do wrong? asaffarhi at post.tau.ac.il
[gmx-users] transition rate calculation asaffarhi at post.tau.ac.il
[gmx-users] force field mohammad r
[gmx-users] force field mohammad r
[gmx-users] force field mohammad r
[gmx-users] force field mohammad r
[gmx-users] acpype problem mohammad r
[gmx-users] add NaCl mohammad r
[gmx-users] energy minimization mohammad r
[gmx-users] energy minimization mohammad r
[gmx-users] energy minimization mohammad r
[gmx-users] energy minimization mohammad r
[gmx-users] energy minimization mohammad r
[gmx-users] atom types IP and IM mohammad r
[gmx-users] RE : Membrane protein insertion/orientation methods safasouilem1
[gmx-users] Preparation of simulation system for GdmCl and protein simulation. dipak sanap
[gmx-users] Preparation of simulation system for GdmCl and protein simulation. dipak sanap
[gmx-users] g_hydorder. dipak sanap
[gmx-users] Water_polarization error amit sharma
[gmx-users] How do I calculate the difference between two energy values? minky son
[gmx-users] MD run complete but ligand not showing up su
[gmx-users] Protein-Ligand su
[gmx-users] Protein-Ligand Interactions su
[gmx-users] Protein-Ligand Interactions su
[gmx-users] Impact of ignoring hydrogens su
[gmx-users] Impact of ignoring hydrogens su
[gmx-users] g_mmpbsa elham tazikeh
[gmx-users] g_mmpbsa elham tazikeh
[gmx-users] Gromacs 4.5 or 4.6??? elham tazikeh
[gmx-users] Fwd: [g_mmpbsa] istallation Gromacs 4.6.7 Error elham tazikeh
[gmx-users] g_mmpbsa elham tazikeh
[gmx-users] binding free energy elham tazikeh
[gmx-users] adding hydrogens to pdb file elham tazikeh
[gmx-users] No such moleculetype elham tazikeh
[gmx-users] sample working DNA file? toannt
[gmx-users] Position restrain Bilayer khada at web.de
[gmx-users] create custom position restraints for martini ff khada at web.de
[gmx-users] create custom position restraints for martini ff khada at web.de
[gmx-users] distance restraint xiao
[gmx-users] no domain decomposition error while simulating membrane protein shabana yasmeen
[gmx-users] no domain decomposition error while simulating membrane protein shabana yasmeen
[gmx-users] bonded parameter حسن هاشم زاده
[gmx-users] bonded parameter حسن هاشم زاده
[gmx-users] bonded parameter حسن هاشم زاده
[gmx-users] charge in *.n2t file حسن هاشم زاده
[gmx-users] charge in *.n2t file حسن هاشم زاده
[gmx-users] Error:EM did not converge while using polarizable ion 姚懿
[gmx-users] Problem compiling Gromacs 5.1 岡部篤俊
[gmx-users] Problem compiling Gromacs 5.1 岡部篤俊
[gmx-users] Error:EM did not converge while using polarizable ion 折晓会
[gmx-users] Error:EM did not converge while using polarizable ion 折晓会
[gmx-users] Error:EM did not converge while using polarizable ion 折晓会
[gmx-users] Error:EM did not converge while using polarizable ion 折晓会
[gmx-users] Error:EM did not converge while using polarizable ion 折晓会
[gmx-users] Error:EM did not converge while using polarizable ion 折晓会
[gmx-users] Local pressure of water 折晓会
[gmx-users] simulation acceleration of SWM4-NDP water and ions 折晓会
[gmx-users] simulation acceleration of SWM4-NDP water and ions 折晓会
[gmx-users] Incorrect number of parameters - found 3, expected 1 or 1 for Polarization. 折晓会
[gmx-users] Incorrect number of parameters - found 3, expected 1 or 1 for Polarization. 折晓会
[gmx-users] Incorrect number of parameters - found 3, expected 1 or 1 for Polarization. 折晓会
[gmx-users] Incorrect number of parameters - found 3, expected 1 or 1 for Polarization. 折晓会

Last message date: Mon Aug 31 19:01:03 CEST 2015
Archived on: Mon Aug 31 19:01:04 CEST 2015

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