January 2010 Archives by author

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Starting: Fri Jan 1 02:35:45 CET 2010
Ending: Sun Jan 31 23:56:51 CET 2010
Messages: 720

[gmx-users] RE : gmx-users Digest, Vol 69, Issue 132 ABEL Stephane 175950
[gmx-users] amidated C-terminus in the charmm ff port for gromacs ABEL Stephane 175950
[gmx-users] Re: Obtain a pre-version of gromacs 4.1 without git Stephane Abel
[gmx-users] Position Restrain Mark Abraham
[gmx-users] Simulation Break => Due to bad domain decomposition ? (MPI) => Gromacs Version 3.3.3 Mark Abraham
[gmx-users] Simulation Box break into 16 domains => Gromacs 3.3.3 Mark Abraham
[gmx-users] Gromacs 3.3.3 => what MPI based on ? Mark Abraham
[gmx-users] Simulation Box break into 16 domains => Gromacs 3.3.3 Mark Abraham
[gmx-users] About gromacs run... Mark Abraham
[gmx-users] About gromacs run... Mark Abraham
[gmx-users] About the parameter in em.mdp.. Mark Abraham
[gmx-users] Problems with g_hbond Mark Abraham
[gmx-users] Re: [gmx-developers] low concentration simulation ? Mark Abraham
[gmx-users] N and C terminal in proteins Mark Abraham
[gmx-users] united atom and coarse grained Mark Abraham
[gmx-users] Wrong bond and Lennard-Jones potentials in cyclohexane Mark Abraham
[gmx-users] Error during minimization Mark Abraham
[gmx-users] Incomplete frame,while running trjconv ..... Mark Abraham
[gmx-users] Electron Density2 Mark Abraham
[gmx-users] Energy units Mark Abraham
[gmx-users] Electron Density3 Mark Abraham
[gmx-users] simulation broke at 4.0.5 version Mark Abraham
[gmx-users] Energy units Mark Abraham
[gmx-users] installation on mac os x snow leopard Mark Abraham
[gmx-users] add heavy atoms Mark Abraham
[gmx-users] add heavy atoms Mark Abraham
[gmx-users] RMSD Mark Abraham
[gmx-users] Exceeding of Maximum allowed number of DD cells Mark Abraham
[gmx-users] 6LYZ.pdb + Gromacs version 4.0.5 => Simulation Broke Mark Abraham
[gmx-users] Nonbonded 1-4 interactions Mark Abraham
[gmx-users] How do I check which table is using for what? Mark Abraham
[gmx-users] Simulation with Implicit solvents Mark Abraham
[gmx-users] Density Mark Abraham
[gmx-users] Gromacs 4.1 Mark Abraham
[gmx-users] Heating Mark Abraham
[gmx-users] occupancy Mark Abraham
[gmx-users] Cannot compile and link MPI code with mpicc Mark Abraham
[gmx-users] electrostatic forces Mark Abraham
[gmx-users] Re: Re: Fw: Re: Polymer-protein problem Mark Abraham
[gmx-users] gas adsorption on CNT Mark Abraham
[gmx-users] GMXRC Problem Mark Abraham
[gmx-users] Potential Energy Mark Abraham
[gmx-users] Problem in g_rms Mark Abraham
[gmx-users] Ligand coming out while trying Drug-enzyme tutorial Mark Abraham
[gmx-users] Genbox error message Mark Abraham
[gmx-users] mpi_run issue Mark Abraham
[gmx-users] hblife Mark Abraham
[gmx-users] hblife Mark Abraham
[gmx-users] Re:mpi_run issue Mark Abraham
[gmx-users] including a custom itp file in topology Mark Abraham
[gmx-users] warning and PME Mark Abraham
[gmx-users] gromacs 4.06 binary for linux -redhat Mark James Abraham
[gmx-users] using mdrun in the supercomputer Mark James Abraham
[Fwd: Re: [gmx-users] A problem with a "detaching Calpha/s"] Mark James Abraham
[gmx-users] Re: including a custom itp file in topology Alan
[gmx-users] Re: including a custom itp file in topology Alan
[gmx-users] Re: including a custom itp file in topology Alan
AW: [gmx-users] Implicit Solvent Rossen Apostolov
[gmx-users] Problems with gromacs-openMM Rossen Apostolov
[gmx-users] do_dssp Nuno Azoia
[gmx-users] MPI ERROR while installing GMX4.0.7 Nuno Azoia
[gmx-users] Re: implicit wall doesn't recognize the wall_atomtype correctly? Qiao Baofu
[gmx-users] SiO2 simulation Batistakis, C.
[gmx-users] grompp gives "no molecules were defined in the system" Marysa van den Berg
[gmx-users] grompp gives "no molecules were defined in the system" Marysa van den Berg
[gmx-users] charmm, cmap and gromacs 4.1 Pär Bjelkmar
[gmx-users] charmm, cmap and gromacs 4.1 Pär Bjelkmar
[gmx-users] Re: charmm, cmap and gromacs 4.1 Pär Bjelkmar
[gmx-users] Missing Residues are list ind pdb file Pär Bjelkmar
[gmx-users] CHarmm and popc membrane (response to "Missing Residues are list ind pdb file") Pär Bjelkmar
[gmx-users] CHarmm and popc membrane Pär Bjelkmar
[gmx-users] Re: about beta port of C27 FF to gromacs Pär Bjelkmar
[gmx-users] Re: about beta port of C27 FF to gromacs Pär Bjelkmar
[gmx-users] electrostatic forces Gianfranco Bocchinfuso
R: [gmx-users] electrostatic forces Gianfranco Bocchinfuso
[gmx-users] Re: Locally Enhanced Sampling with Gromacs Massimiliano Bonomi
[gmx-users] PLUMED tutorial announcement Giovanni Bussi
[gmx-users] Questions about Pull Code Jennifer Casey
[gmx-users] x2top(4.0.7) Vitaly V. Chaban
[gmx-users] Fwd: x2top(4.0.7). More. Vitaly V. Chaban
[gmx-users] Fwd: x2top(4.0.7). More. Vitaly V. Chaban
[gmx-users] periodic excitation Vitaly V. Chaban
[gmx-users] simulation crash with GROMOS96 force field Vitaly V. Chaban
[gmx-users] Re: gas adsorption on CNT Vitaly V. Chaban
[gmx-users] Re: simulation crash with GROMOS96 force field Vitaly V. Chaban
[gmx-users] Re: simulation crash with GROMOS96 force field Vitaly V. Chaban
[gmx-users] Re: simulation crash with GROMOS96 force field Vitaly V. Chaban
[gmx-users] Re: gmx-users Digest, Vol 69, Issue 123 Vitaly V. Chaban
[gmx-users] Re: simulation crash with GROMOS96 force field Vitaly V. Chaban
[gmx-users] Re: simulation crash with GROMOS96 force field Vitaly V. Chaban
[gmx-users] Re: simulation crash with GROMOS96 force field Vitaly V. Chaban
[gmx-users] Re: gmx-users Digest, Vol 69, Issue 129 Vitaly V. Chaban
[gmx-users] Nonbonded 1-4 interactions Santanu Chatterjee
[gmx-users] Energy units Cheong Wee Loong, Daniel
[gmx-users] Energy units Cheong Wee Loong, Daniel
[gmx-users] Lambda and simulation problem Matteo De Chiara
[gmx-users] MPI ERROR while installing GMX4.0.7 Chandan Choudhury
[gmx-users] MPI ERROR while installing GMX4.0.7 Chandan Choudhury
[gmx-users] decimal charge instead of integer Chandan Choudhury
[gmx-users] error: Cannot compile and link MPI code with mpicc Chandan Choudhury
[gmx-users] error: Cannot compile and link MPI code with mpicc Chandan Choudhury
[gmx-users] error: Cannot compile and link MPI code with mpicc Chandan Choudhury
[Fwd: Re: [gmx-users] A problem with a "detaching Calpha/s"] Arik Cohen
[Fwd: Re: [gmx-users] A problem with a "detaching Calpha/s"] Arik Cohen
[Fwd: Re: [gmx-users] A problem with a "detaching Calpha/s"] Arik Cohen
[gmx-users] Lipid simulation temperature Jian Dai
[gmx-users] free energy Nilesh Dhumal
[gmx-users] free energy Nilesh Dhumal
[gmx-users] free energy Nilesh Dhumal
[gmx-users] free energy Nilesh Dhumal
[gmx-users] free energy Nilesh Dhumal
[gmx-users] problem with vsite and particle decomposition Serena Donnini
[gmx-users] problem with vsite and particle decomposition Serena Donnini
[gmx-users] problem with vsite and particle decomposition Serena Donnini
[gmx-users] Wrong bond and Lennard-Jones potentials in cyclohexane Henri Ervasti
[gmx-users] Angle between normal of rings at same molecule Eudes Fileti
[gmx-users] Problems with g_hbond Ran Friedman
[gmx-users] Re: Locally Enhanced Sampling with Gromacs Ran Friedman
[gmx-users] stretched exponential Ramachandran G
[gmx-users] Constraints for md simulations of carbohydrates Neha Bharat Gajaria
[gmx-users] problem with position restraints: X0 set to zero Julian Garrec
[gmx-users] Finding H-Bond donor-acceptor pairs Anirban Ghosh
[gmx-users] CfP: Workshop on Collaborative Modeling and Simulation (CoMetS) Daniele Gianni
[gmx-users] Gromacs commercial license Guilherme Menegon Giesel
[gmx-users] rdf Will Glover
[gmx-users] Re: Configuration of Gaussian for QM/MM Gerrit Groenhof
Subject: [gmx-users] [ dummies 2] or [ virtual_sites 2] not works. Gerrit Groenhof
[gmx-users] Weird error message from QM/MM run. (yoochan,myung) Gerrit Groenhof
[gmx-users] define a new covalent bond in gromacs Hans HEINDL
[gmx-users] define a new covalent bond in gromacs Hans HEINDL
[gmx-users] define a new covalent bond in gromacs Hans HEINDL
[gmx-users] FWD:simulationg a distance restraint with a type 6 bond in gromacs Hans HEINDL
[gmx-users] distance restraint using bond with function 2 Hans HEINDL
AW: [gmx-users] Implicit Solvent Hans HEINDL
[gmx-users] g_wham .tpr / .xvg / .dat conversion issues V Hariharan
[gmx-users] particle decomposition requires preliminary trjconv -pbc mol input Berk Hess
[gmx-users] 10-4-3 implicit wall potential Berk Hess
[gmx-users] particle decomposition requires preliminary trjconv -pbc mol input Berk Hess
[gmx-users] particle decomposition requires preliminary trjconv -pbc mol input Berk Hess
[gmx-users] confout.gro contains PBC-broken molecules after EM in parallel with domain decomposition Berk Hess
[gmx-users] Triggering generic kernel causes LINCS warnings Berk Hess
[gmx-users] Triggering generic kernel causes LINCS warnings Berk Hess
[gmx-users] Error while pulling a settled tip4p water molecule Berk Hess
[gmx-users] Error while pulling a settled tip4p water molecule Berk Hess
[gmx-users] 10-4-3 implicit wall potential Berk Hess
[gmx-users] trjconv problem Berk Hess
[gmx-users] trjconv problem Berk Hess
[gmx-users] RE: trjconv problem Berk Hess
[gmx-users] dynamic cross correlation map (DCCM) Berk Hess
[gmx-users] RE: RE: trjconv problem Berk Hess
[gmx-users] RE: RE: trjconv problem Berk Hess
[gmx-users] problem with vsite and particle decomposition Berk Hess
[gmx-users] problem with vsite and particle decomposition Berk Hess
[gmx-users] electrostatic forces Berk Hess
[gmx-users] linking gromcs to efence Berk Hess
[gmx-users] valgrind warnigs with git mdrun Berk Hess
[gmx-users] Vacuum FF in Gromacs-4.0.5 Berk Hess
[gmx-users] Re: including a custom itp file in topology Berk Hess
[gmx-users] Re: including a custom itp file in topology Berk Hess
[gmx-users] Triggering generic kernel causes LINCS warnings Pieter van 't Hof
[gmx-users] Triggering generic kernel causes LINCS warnings Pieter van 't Hof
[gmx-users] charmm, cmap and gromacs 4.1 Stefan Hoorman
[gmx-users] Re: charmm, cmap and gromacs 4.1 Stefan Hoorman
[gmx-users] Re: Re: charmm, cmap and gromacs 4.1 Stefan Hoorman
[gmx-users] CHarmm and popc membrane Stefan Hoorman
[gmx-users] trjconv problem Stefan Hoorman
[gmx-users] RE: trjconv problem Stefan Hoorman
[gmx-users] RE: RE: trjconv problem Stefan Hoorman
[gmx-users] Error while pulling a settled tip4p water molecule Jochen Hub
[gmx-users] Error while pulling a settled tip4p water molecule Jochen Hub
[gmx-users] Error while pulling a settled tip4p water molecule Jochen Hub
[gmx-users] Error while pulling a settled tip4p water molecule Jochen Hub
[gmx-users] New tutorial available - umbrella sampling Jochen Hub
[gmx-users] linking gromcs to efence Jochen Hub
[gmx-users] linking gromcs to efence Jochen Hub
[gmx-users] valgrind warnigs with git mdrun Jochen Hub
[gmx-users] Problems with g_hbond Rolf Erwin Isele-Holder
[gmx-users] Diffusion by g_msd Alok Jain
[gmx-users] add heavy atoms Carla Jamous
[gmx-users] add heavy atoms Carla Jamous
[gmx-users] Density Carla Jamous
[gmx-users] Density Carla Jamous
[gmx-users] Heating Carla Jamous
[gmx-users] occupancy Carla Jamous
[gmx-users] decimal charge instead of integer Carla Jamous
[gmx-users] decimal charge instead of integer Carla Jamous
[gmx-users] decimal charge instead of integer Carla Jamous
[gmx-users] Load imbalance Carla Jamous
[gmx-users] Load imbalance Carla Jamous
[gmx-users] xtc file Carla Jamous
[gmx-users] xtc file Carla Jamous
[gmx-users] Structure deformation Carla Jamous
[gmx-users] Structure deformation Carla Jamous
[gmx-users] Columns in log file of g_cluster Bob Johnson
[gmx-users] InflateGRO and trimer simulation KM
[gmx-users] InflateGRO and trimer simulation KM
[gmx-users] InflateGRO and trimer simulation KM
[gmx-users] Retinal and Schiff base parameters for ffG53a6 KM
[gmx-users] Retinal and Schiff base parameters for ffG53a6 KM
[gmx-users] 6LYZ.pdb + Gromacs version 4.0.5 => Simulation Broken (output file) Itamar Kass
[gmx-users] atomnumber=-12345 Itamar Kass
[gmx-users] atomnumber=-12345 Itamar Kass
[gmx-users] opla atom types and charges for nitrile / thienopyridine Sebastian Kruggel
[gmx-users] Re: opls atom types and charges Sebastian Kruggel
[gmx-users] Lipid parameters for GROMOS96 force fields Kukol, Andreas
[gmx-users] Exceeding of Maximum allowed number of DD cells Carsten Kutzner
[gmx-users] Steered Molecular Dynamics (SMD) in Gromcas-4.0.5 Carsten Kutzner
[gmx-users] xtc file Carsten Kutzner
[gmx-users] linking gromcs to efence Carsten Kutzner
[gmx-users] mpi_run issue #ZHAO LINA#
[gmx-users] RE: gmx-users Digest, Vol 69, Issue 145 #ZHAO LINA#
[gmx-users] Re:mpi_run issue #ZHAO LINA#
[gmx-users] gromacs 4.06 binary for linux -redhat Jussi Lehtola
[gmx-users] Fwd: xmgrace Jussi Lehtola
[gmx-users] order parameter in the unsaturated lipid Justin A. Lemkul
[gmx-users] Simulation Box break into 16 domains => Gromacs 3.3.3 Justin A. Lemkul
[gmx-users] Re: Simulation Box break into 16 domains => Gromacs 3.3.3 Justin A. Lemkul
[gmx-users] Re: Simulation Box break into 16 domains => Gromacs 3.3.3 Justin A. Lemkul
[gmx-users] Constraints for md simulations of carbohydrates Justin A. Lemkul
[gmx-users] free energy Justin A. Lemkul
[gmx-users] free energy Justin A. Lemkul
[gmx-users] Re: a question about gromacs-water tutorial Justin A. Lemkul
[gmx-users] grompp segmentation error Justin A. Lemkul
[gmx-users] Fwd: mdrun error Justin A. Lemkul
[gmx-users] How to modify the initial CG reduction structure to the usable one matching the .itp atom designation? Justin A. Lemkul
[gmx-users] grompp segmentation error Justin A. Lemkul
[Fwd: Re: [gmx-users] A problem with a "detaching Calpha/s"] Justin A. Lemkul
[gmx-users] define a new covalent bond in gromacs Justin A. Lemkul
[gmx-users] low concentration simulation ? Justin A. Lemkul
[gmx-users] low concentration simulation ? Justin A. Lemkul
[gmx-users] do_dssp Justin A. Lemkul
[gmx-users] do_dssp Justin A. Lemkul
[gmx-users] do_dssp Justin A. Lemkul
[gmx-users] g_wham .tpr / .xvg / .dat conversion issues Justin A. Lemkul
[gmx-users] do_dssp Justin A. Lemkul
[gmx-users] Added Residue Name [ HFL ] in ffgmx.rtp, still have err message says Justin A. Lemkul
[gmx-users] distance restraint using bond with function 2 Justin A. Lemkul
[gmx-users] distance restraint using bond with function 2 Justin A. Lemkul
[gmx-users] PR for CG lipid and CG protein Justin A. Lemkul
[gmx-users] PR for CG lipid and CG protein Justin A. Lemkul
[gmx-users] PR for CG lipid and CG protein Justin A. Lemkul
[gmx-users] Re: Opening .o files - in response to Erik's question. Justin A. Lemkul
[gmx-users] confout.gro contains PBC-broken molecules after EM in parallel with domain decomposition Justin A. Lemkul
[gmx-users] 6LYZ.pdb + Gromacs version 4.0.5 => Simulation Broken Justin A. Lemkul
[gmx-users] restartng run.......... Justin A. Lemkul
[gmx-users] RMSD Justin A. Lemkul
[gmx-users] interaction energy Justin A. Lemkul
[gmx-users] time-average structure Justin A. Lemkul
[gmx-users] InflateGRO and trimer simulation Justin A. Lemkul
[gmx-users] free energy Justin A. Lemkul
[gmx-users] Unstable Minimizations Justin A. Lemkul
[gmx-users] Retinal and Schiff base parameters for ffG53a6 Justin A. Lemkul
[gmx-users] free energy Justin A. Lemkul
[gmx-users] free energy Justin A. Lemkul
[gmx-users] Unstable Minimizations Justin A. Lemkul
[gmx-users] Retinal and Schiff base parameters for ffG53a6 Justin A. Lemkul
[gmx-users] Unstable Minimizations Justin A. Lemkul
[gmx-users] distance from solute atom to the edge of the box Justin A. Lemkul
[gmx-users] binding affinity Justin A. Lemkul
[gmx-users] distance from solute atom to the edge of the box Justin A. Lemkul
[gmx-users] SiO2 simulation Justin A. Lemkul
[gmx-users] distance from solute atom to the edge of the box Justin A. Lemkul
[gmx-users] about the traj modification Justin A. Lemkul
[gmx-users] Re: charmm, cmap and gromacs 4.1 Justin A. Lemkul
[gmx-users] Lipid simulation temperature Justin A. Lemkul
[gmx-users] about the traj modification Justin A. Lemkul
[gmx-users] SImulation error grompp Justin A. Lemkul
[gmx-users] Ammonia in Water Justin A. Lemkul
[gmx-users] polymer-protein Justin A. Lemkul
[gmx-users] Density Justin A. Lemkul
[gmx-users] solvent except water Justin A. Lemkul
[gmx-users] Fwd: x2top(4.0.7). More. Justin A. Lemkul
[gmx-users] Ligand Binding to Homodimeric Proteins Justin A. Lemkul
[gmx-users] trjconv problem Justin A. Lemkul
[gmx-users] gromacs 3.3.4 Justin A. Lemkul
[gmx-users] OPLS AA simulation of beta-lactam system Justin A. Lemkul
[gmx-users] OPLS AA simulation of beta-lactam system Justin A. Lemkul
[gmx-users] dynamic cross correlation map (DCCM) Justin A. Lemkul
[gmx-users] The most probable secondary structure Justin A. Lemkul
[gmx-users] Fw: Re: Polymer-protein problem Justin A. Lemkul
[gmx-users] How to insput more than two PDB files to use for MD run Justin A. Lemkul
[gmx-users] Lipid parameters for GROMOS96 force fields Justin A. Lemkul
[gmx-users] Lipid parameters for GROMOS96 force fields Justin A. Lemkul
[gmx-users] atomnumber=-12345 Justin A. Lemkul
[gmx-users] Lipid parameters for GROMOS96 force fields Justin A. Lemkul
[gmx-users] decimal charge instead of integer Justin A. Lemkul
[gmx-users] decimal charge instead of integer Justin A. Lemkul
[gmx-users] MD simulations with multiple structures Justin A. Lemkul
[gmx-users] Implicit Solvent Justin A. Lemkul
[gmx-users] Segmentation fault (11) Justin A. Lemkul
[gmx-users] grompp - commands Justin A. Lemkul
[gmx-users] PH 5.0 ? Justin A. Lemkul
[gmx-users] Load imbalance Justin A. Lemkul
[gmx-users] Load imbalance Justin A. Lemkul
[gmx-users] cut-off Justin A. Lemkul
[gmx-users] cut-off Justin A. Lemkul
[gmx-users] diketopiperazine Justin A. Lemkul
[gmx-users] OPLS force field Justin A. Lemkul
[gmx-users] Re: Steered Molecular Dynamics (SMD) in Gromcas-4.0.5(toby10222224 at sina.com) Justin A. Lemkul
[gmx-users] About "Apply Multiple bonded interactions" for dihedral potential definition Justin A. Lemkul
[gmx-users] PMF Justin A. Lemkul
[gmx-users] New tutorial available - umbrella sampling Justin A. Lemkul
[gmx-users] global or local minimum Justin A. Lemkul
[gmx-users] pdb file for CNT Justin A. Lemkul
[gmx-users] Re: simulation crash with GROMOS96 force field Justin A. Lemkul
[gmx-users] Re: simulation crash with GROMOS96 force field Justin A. Lemkul
[gmx-users] simulation box and CNT Justin A. Lemkul
[gmx-users] energy minimisation of Si3N4 did not converge Justin A. Lemkul
[gmx-users] Re: simulation crash with GROMOS96 force field Justin A. Lemkul
[gmx-users] Re: simulation crash with GROMOS96 force field Justin A. Lemkul
[gmx-users] Re: Obtain a pre-version of gromacs 4.1 without git Justin A. Lemkul
[gmx-users] the solvent group SOL is not continuous Justin A. Lemkul
[gmx-users] Potential Energy Justin A. Lemkul
[gmx-users] Potential Energy Justin A. Lemkul
[gmx-users] the solvent group SOL is not continuous Justin A. Lemkul
[gmx-users] Potential Energy Justin A. Lemkul
[gmx-users] Potential Energy Justin A. Lemkul
[gmx-users] Questions about Pull Code Justin A. Lemkul
[gmx-users] grompp gives "no molecules were defined in the system" Justin A. Lemkul
[gmx-users] HI Justin A. Lemkul
[gmx-users] hblife Justin A. Lemkul
[gmx-users] hblife Justin A. Lemkul
[gmx-users] g_order in GMX4.05 Justin A. Lemkul
[gmx-users] grompp gives "no molecules were defined in the system" Justin A. Lemkul
[gmx-users] Structure deformation Justin A. Lemkul
[gmx-users] RE: xmgrace Justin A. Lemkul
[gmx-users] Structure deformation Justin A. Lemkul
[gmx-users] RE: xmgrace Justin A. Lemkul
[gmx-users] RE: xmgrace Justin A. Lemkul
[gmx-users] opla atom types and charges for nitrile / thienopyridine Justin A. Lemkul
[gmx-users] Plot renumbering Justin A. Lemkul
[gmx-users] Re: opls atom types and charges Justin A. Lemkul
[gmx-users] Re: Step 6 of lysozyme tutorial Justin A. Lemkul
[gmx-users] problem with position restraints: X0 set to zero Justin A. Lemkul
[gmx-users] Re: Step 6 of lysozyme tutorial Justin A. Lemkul
[gmx-users] Re: Step 6 of lysozyme tutorial Justin A. Lemkul
[gmx-users] Heating error Justin A. Lemkul
[gmx-users] rdf Justin A. Lemkul
[gmx-users] Simulation Break => Due to bad domain decomposition ? (MPI) => Gromacs Version 3.3.3 Chih-Ying Lin
[gmx-users] Simulation Box break into 16 domains => Gromacs 3.3.3 Chih-Ying Lin
[gmx-users] Simulation Box break into 16 domains => Gromacs 3.3.3 Chih-Ying Lin
[gmx-users] Simulation Box break into 16 domains => Gromacs 3.3.3 Chih-Ying Lin
[gmx-users] Gromacs 3.3.3 => what MPI based on ? Chih-Ying Lin
[gmx-users] Simulation Box break into 16 domains => Gromacs 3.3.3 Chih-Ying Lin
[gmx-users] Simulation Box break into 16 domains => Gromacs 3.3.3 Chih-Ying Lin
[gmx-users] Simulation Box break into 16 domains => .tpr file is wrong (Gromacs 3.3.3) Chih-Ying Lin
[gmx-users] Simulation Box break into 16 domains => .tpr file is wrong (Gromacs 3.3.3) Chih-Ying Lin
[gmx-users] low concentration simulation ? Chih-Ying Lin
[gmx-users] low concentration simulation ? Chih-Ying Lin
[gmx-users] simulation broke at 4.0.5 version Chih-Ying Lin
[gmx-users] 6LYZ.pdb + Gromacs version 4.0.5 => Simulation Broken Chih-Ying Lin
[gmx-users] 6LYZ.pdb + Gromacs version 4.0.5 => Simulation Broken (output file) Chih-Ying Lin
[gmx-users] 6LYZ.pdb + Gromacs version 4.0.5 => Simulation Broken Chih-Ying Lin
[gmx-users] 6LYZ.pdb + Gromacs version 4.0.5 => Simulation Broke Chih-Ying Lin
[gmx-users] 6LYZ.pdb + Gromacs version 4.0.5 => Simulation Broken Chih-Ying Lin
[gmx-users] grompp - commands Chih-Ying Lin
[gmx-users] PH 5.0 ? Chih-Ying Lin
[gmx-users] Fwd: mdrun error Amir Marcovitz
[gmx-users] Restrict rotation between 2 molecules Amir Marcovitz
[gmx-users] restrict rotation between two molecules Amir Marcovitz
[gmx-users] installation on mac os x snow leopard Erik Marklund
[gmx-users] Opening .o files Erik Marklund
[gmx-users] global minimum Erik Marklund
[gmx-users] Re: Opening .o files - in response to Erik's question. Erik Marklund
[gmx-users] hydrogen bond Erik Marklund
[gmx-users] Density Erik Marklund
[gmx-users] Unstable Minimizations Erik Marklund
[gmx-users] position restrained dynamics & protein size Erik Marklund
[gmx-users] Comparing different conformations of a polypeptide Erik Marklund
[gmx-users] Comparing different conformations of a polypeptide Erik Marklund
[gmx-users] decimal charge instead of integer Erik Marklund
[gmx-users] decimal charge instead of integer Erik Marklund
[gmx-users] Lipid parameters for GROMOS96 force fields Erik Marklund
[gmx-users] MD simulations with multiple structures Erik Marklund
[gmx-users] checkpoint MDRUN -cpt question Erik Marklund
[gmx-users] Load imbalance Erik Marklund
[gmx-users] Load imbalance Erik Marklund
[gmx-users] hblife Erik Marklund
[gmx-users] Coordinate output for test particle insertion Michael McGovern
[gmx-users] Gromacs commercial license Milan Melichercik
[gmx-users] checkpoint MDRUN -cpt question Miguel Quiliano Meza
[gmx-users] the solvent group SOL is not continuous Miguel Quiliano Meza
[gmx-users] Re: gmx-users Digest, Vol 69, Issue 133 Miguel Quiliano Meza
[gmx-users] gromacs 3.3.4 Julien Michel
[gmx-users] Angle between normal of rings at same molecule Krzysztof Mlynarczyk
[gmx-users] Lipid parameters for GROMOS96 force fields Krzysztof Mlynarczyk
[gmx-users] Lipid parameters for GROMOS96 force fields Krzysztof Mlynarczyk
[gmx-users] Lipid parameters for GROMOS96 force fields Krzysztof Mlynarczyk
[gmx-users] Lipid parameters for GROMOS96 force fields Krzysztof Mlynarczyk
[gmx-users] Lipid parameters for GROMOS96 force fields Krzysztof Mlynarczyk
[gmx-users] MARTINI-CG updated web site Krzysztof Mlynarczyk
[gmx-users] Analyzing Protein-Ligand Interactions Nancy
[gmx-users] Ligand Binding to Homodimeric Proteins Nancy
[gmx-users] polymer-protein P.R.Anand Narayanan
[gmx-users] Fw: Re: Polymer-protein problem P.R.Anand Narayanan
[gmx-users] Re: Re: Fw: Re: Polymer-protein problem P.R.Anand Narayanan
[gmx-users] How to modify the initial CG reduction structure to the usable one matching the .itp atom designation? Aymeric Naômé
[gmx-users] density problems when switching from md to sd integrator Aymeric Naômé
[gmx-users] Error during minimization Chris Neale
[gmx-users] low concentration simulation ? Chris Neale
[gmx-users] CHarmm and popc membrane Chris Neale
[gmx-users] simulation crash with GROMOS96 force field Chris Neale
[gmx-users] Fwd: What could be wrong with rdf plot? Lum Nforbi
[gmx-users] Calculation of Cp Lum Nforbi
[gmx-users] Problems with calculating Cv and Cp Lum Nforbi
[gmx-users] Viscosity determination Lum Nforbi
[gmx-users] Opening .o files Lum Nforbi
[gmx-users] Re: Opening .o files - in response to Erik's question. Lum Nforbi
[gmx-users] Simulation with Implicit solvents Lum Nforbi
[gmx-users] Gromacs 4.1 Lum Nforbi
[gmx-users] Genbox error message Lum Nforbi
[gmx-users] J-walking REMD David Parcej
[gmx-users] itp for nitrogen with shell model Park, Jae Hyun
[gmx-users] CONSTRAINED SIMULATIONS Giuseppe Pellicane
[gmx-users] CONSTRAINED SIMULATIONS Giuseppe Pellicane
[gmx-users] CONSTRAINED SIMULATIONS Giuseppe Pellicane
[gmx-users] CONSTRAINED SIMULATIONS Giuseppe Pellicane
[gmx-users] CONSTRAINED SIMULATIONS Giuseppe Pellicane
[gmx-users] Fwd: What could be wrong with rdf plot? XAvier Periole
[gmx-users] Fwd: What could be wrong with rdf plot? XAvier Periole
[gmx-users] Fwd: What could be wrong with rdf plot? XAvier Periole
[gmx-users] Is there anyone who has tip3p.gro? XAvier Periole
[gmx-users] Lipid parameters for GROMOS96 force fields XAvier Periole
[gmx-users] Lipid parameters for GROMOS96 force fields XAvier Periole
[gmx-users] MARTINI-CG updated web site XAvier Periole
[gmx-users] SiO2 simulation Arden Perkins
[gmx-users] distance from solute atom to the edge of the box Arden Perkins
[gmx-users] distance from solute atom to the edge of the box Arden Perkins
[gmx-users] Martini Coarse Graining Segmentation Fault using g_fg2cg Emanuel Peter
[gmx-users] get 3 roation angles over time TJ Piggot
[gmx-users] define a new covalent bond in gromacs TJ Piggot
[gmx-users] FWD:simulationg a distance restraint with a type 6 bond in gromacs TJ Piggot
[gmx-users] FWD:simulationg a distance restraint with a type 6 bond in gromacs Thomas Piggot
[gmx-users] decimal charge instead of integer Thomas Piggot
[gmx-users] J-walking REMD Thomas Piggot
[gmx-users] 10-4-3 implicit wall potential Baofu Qiao
[gmx-users] SiO2 simulation Baofu Qiao
[gmx-users] question about the Silicon force field in gromacs Baofu Qiao
[gmx-users] 10-4-3 implicit wall potential Baofu Qiao
[gmx-users] 10-4-3 implicit wall potential Baofu Qiao
[gmx-users] implicit wall doesn't recognize the wall_atomtype correctly? Baofu Qiao
[gmx-users] strange empty space inside the system box Baofu Qiao
[gmx-users] strange empty space inside the system box Baofu Qiao
[gmx-users] RE: xmgrace Baofu Qiao
[gmx-users] global or local minimum KS Rotondi
[gmx-users] Pressure Coupling: Scaling of Coordinates is Occurring - why? Christopher Rowan
[gmx-users] Dihedral time of circulation Bjelic Sasa
[gmx-users] Re:Dihedral time of circulation Bjelic Sasa
[gmx-users] Obtain a pre-version of gromacs 4.1 without git Roland Schulz
[gmx-users] error: Cannot compile and link MPI code with mpicc Roland Schulz
[gmx-users] R: gas adsorption on CNT Giulio Scocchi
[gmx-users] Cannot compile and link MPI code with mpicc Jiang Shin-Lin
[gmx-users] Gromacs commercial license Michael Shirts
[gmx-users] Dead Link or Restricted Access to link Jack Shultz
[gmx-users] trouble minimizing structure with mdrun Jack Shultz
[gmx-users] trouble minimizing structure with mdrun Jack Shultz
[gmx-users] Dead Link or Restricted Access to link Jack Shultz
[gmx-users] trouble minimizing structure with mdrun Jack Shultz
[gmx-users] trouble minimizing structure with mdrun Jack Shultz
[gmx-users] Mopac integration with gromacs Jack Shultz
[gmx-users] Unstable Minimizations Jack Shultz
[gmx-users] Unstable Minimizations Jack Shultz
[gmx-users] Unstable Minimizations Jack Shultz
[gmx-users] Unstable Minimizations Jack Shultz
[gmx-users] Missing Residues are list ind pdb file Jack Shultz
[gmx-users] including a custom itp file in topology Jack Shultz
[gmx-users] Re: including a custom itp file in topology Jack Shultz
[gmx-users] Segmentation fault (11) Ricardo O. S. Soares
[gmx-users] OPLS force field Yanmei Song
[gmx-users] Potential Energy Yanmei Song
[gmx-users] Potential Energy Yanmei Song
[gmx-users] Potential Energy Yanmei Song
[gmx-users] define a new covalent bond in gromacs David van der Spoel
[gmx-users] define a new covalent bond in gromacs David van der Spoel
[gmx-users] Problems with calculating Cv and Cp David van der Spoel
[gmx-users] Electron Density David van der Spoel
[gmx-users] Tabulated potential, derivative errors and interpolation David van der Spoel
[gmx-users] Tabulated potential, derivative errors and interpolation David van der Spoel
[gmx-users] Tabulated potential, derivative errors and interpolation David van der Spoel
[gmx-users] Tabulated potential, derivative errors and interpolation David van der Spoel
[gmx-users] Viscosity determination David van der Spoel
[gmx-users] Opening .o files David van der Spoel
[gmx-users] Angle between normal of rings at same molecule David van der Spoel
[gmx-users] Re: question about the Silicon force field in gromacs David van der Spoel
[gmx-users] Finding H-Bond donor-acceptor pairs David van der Spoel
[gmx-users] Gromacs 4.1 David van der Spoel
[gmx-users] Columns in log file of g_cluster David van der Spoel
[gmx-users] solvent except water David van der Spoel
[gmx-users] solvent except water David van der Spoel
[gmx-users] solvent except water David van der Spoel
[gmx-users] Scaling of Coordinates is Occurring - why? David van der Spoel
[gmx-users] gromacs 3.3.4 David van der Spoel
[gmx-users] decimal charge instead of integer David van der Spoel
[gmx-users] question David van der Spoel
[gmx-users] Re: Locally Enhanced Sampling with Gromacs David van der Spoel
[gmx-users] Vacuum FF in Gromacs-4.0.5 David van der Spoel
[gmx-users] Fwd: xmgrace David van der Spoel
[gmx-users] Fwd: xmgrace David van der Spoel
[gmx-users] xtc error David van der Spoel
[gmx-users] mailing list search gives "Site settings could not be loaded" David van der Spoel
[gmx-users] OPLS AA simulation of beta-lactam system Jacob Spooner
[gmx-users] OPLS AA simulation of beta-lactam system Jacob Spooner
[gmx-users] No K+ for ffG53a6 ? Terry
[gmx-users] energy minimisation of Si3N4 did not converge Kothai Thiruvengadam
[gmx-users] installation on mac os x snow leopard Valentina Tozzini
[gmx-users] installation on mac os x snow leopard Valentina Tozzini
[gmx-users] diketopiperazine Jose Tusell
[gmx-users] diketopiperazine Jose Tusell
[gmx-users] Fwd: What could be wrong with rdf plot? Dallas B. Warren
[gmx-users] atomnumber=-12345 Dallas B. Warren
[gmx-users] checkpoint MDRUN -cpt question Dallas B. Warren
[gmx-users] Ligand coming out while trying Drug-enzyme tutorial Dallas B. Warren
[gmx-users] get 3 roation angles over time Tsjerk Wassenaar
[gmx-users] Simulation Break => Due to bad domain decomposition ? (MPI) => Gromacs Version 3.3.3 Tsjerk Wassenaar
[gmx-users] About gromacs run... Tsjerk Wassenaar
[gmx-users] Simulation Box break into 16 domains => .tpr file is wrong (Gromacs 3.3.3) Tsjerk Wassenaar
[gmx-users] trouble minimizing structure with mdrun Tsjerk Wassenaar
[gmx-users] trouble minimizing structure with mdrun Tsjerk Wassenaar
[gmx-users] Energy units Tsjerk Wassenaar
[gmx-users] Opening .o files Tsjerk Wassenaar
[gmx-users] 6LYZ.pdb + Gromacs version 4.0.5 => Simulation Broken Tsjerk Wassenaar
[gmx-users] Unstable Minimizations Tsjerk Wassenaar
[gmx-users] 6LYZ.pdb + Gromacs version 4.0.5 => Simulation Broke Tsjerk Wassenaar
[gmx-users] 6LYZ.pdb + Gromacs version 4.0.5 => Simulation Broken Tsjerk Wassenaar
[gmx-users] Unstable Minimizations Tsjerk Wassenaar
[gmx-users] Unstable Minimizations Tsjerk Wassenaar
[gmx-users] Missing Residues are list ind pdb file Tsjerk Wassenaar
[gmx-users] The size of the domain decomposition grid (1) does not match the number of nodes (8). Tsjerk Wassenaar
[gmx-users] dynamic cross correlation map (DCCM) Tsjerk Wassenaar
[gmx-users] occupancy Tsjerk Wassenaar
[gmx-users] how to analysis crystal structure and 2D projections by PCA? Tsjerk Wassenaar
[gmx-users] Lipid parameters for GROMOS96 force fields Tsjerk Wassenaar
[gmx-users] Ligand coming out while trying Drug-enzyme tutorial Tsjerk Wassenaar
[gmx-users] GMXRC Problem Tsjerk Wassenaar
[gmx-users] Re: about beta port of C27 FF to gromacs Tsjerk Wassenaar
[gmx-users] Re: about beta port of C27 FF to gromacs Tsjerk Wassenaar
[gmx-users] running unrestrained MD for tutorial Tsjerk Wassenaar
[gmx-users] Ligand coming out while trying Drug-enzyme tutorial Tsjerk Wassenaar
[gmx-users] grompp gives "no molecules were defined in the system" Tsjerk Wassenaar
[gmx-users] Re: including a custom itp file in topology Tsjerk Wassenaar
[gmx-users] Re: Step 6 of lysozyme tutorial Tsjerk Wassenaar
[gmx-users] Added Residue Name [ HFL ] in ffgmx.rtp, still have err message says Feng Xu
[gmx-users] distance restraint using bond with function 2 Feng Xu
[gmx-users] About "Apply Multiple bonded interactions" for dihedral potential definition WU Yanbin
[gmx-users] About gromacs run... Henry Yang
[gmx-users] About the parameter in em.mdp.. Henry Yang
[gmx-users] Is there anyone who has tip3p.gro? Yang Ye
[gmx-users] Exceeding of Maximum allowed number of DD cells Chao Zhang
[gmx-users] about the traj modification Chao Zhang
[gmx-users] How to turn off LJ interaction between two groups? Hu Zhongqiao
[gmx-users] RE: strange empty space inside the system box Hu Zhongqiao
[gmx-users] Comparing different conformations of a polypeptide nur avneet
[gmx-users] grompp segmentation error ram bio
[gmx-users] grompp segmentation error ram bio
[gmx-users] grompp segmentation error ram bio
[gmx-users] are there LJ interactions from periodic images in the z directions with "pbc=xyz" and "ewald_geometry=3dc"? bohumir
[gmx-users] running unrestrained MD for tutorial david.lisgarten at canterbury.ac.uk
[gmx-users] Problems with gromacs-openMM jorge_quintero at ciencias.uis.edu.co
[gmx-users] Problems with gromacs-openMM jorge_quintero at ciencias.uis.edu.co
[gmx-users] Vacuum FF in Gromacs-4.0.5 nikhil damle
[gmx-users] Heating error mohammad reaza dayer
[gmx-users] InflateGRO and trimer simulation patrick fuchs
[gmx-users] Position Restrain pandeyprithviraj at gmail.com
[gmx-users] get 3 roation angles over time marc.spencer at gmx.net
[gmx-users] question akram gorji
[gmx-users] RE: xmgrace bharat gupta
[gmx-users] RE: xmgrace bharat gupta
[gmx-users] RE: xmgrace bharat gupta
[gmx-users] Fwd: xmgrace bharat gupta
[gmx-users] Fwd: xmgrace bharat gupta
[gmx-users] Re: GRACE bharat gupta
[gmx-users] Re: Step 6 of lysozyme tutorial bharat gupta
[gmx-users] Re: Step 6 of lysozyme tutorial bharat gupta
[gmx-users] Re: Step 6 of lysozyme tutorial bharat gupta
[gmx-users] workshop for Gromacs oguz gurbulak
[gmx-users] Re: InflateGRO and trimer simulation (KM) mwolf at gwdg.de
[gmx-users] Obtain a pre-version of gromacs 4.1 without git intra\sa175950
[gmx-users] N and C terminal in proteins leila karami
[gmx-users] united atom and coarse grained leila karami
[gmx-users] do_dssp leila karami
[gmx-users] do_dssp leila karami
[gmx-users] do_dssp leila karami
[gmx-users] do_dssp leila karami
[gmx-users] global minimum leila karami
[gmx-users] RMSD leila karami
[gmx-users] time-average structure leila karami
[gmx-users] interaction energy leila karami
[gmx-users] binding affinity leila karami
[gmx-users] distance from solute atom to the edge of the box leila karami
[gmx-users] distance from solute atom to the edge of the box leila karami
[gmx-users] hydrogen bond leila karami
[gmx-users] solvent except water leila karami
[gmx-users] solvent except water leila karami
[gmx-users] dynamic cross correlation map (DCCM) leila karami
[gmx-users] dynamic cross correlation map (DCCM) leila karami
[gmx-users] PMF leila karami
[gmx-users] gas adsorption on CNT leila karami
[gmx-users] cavity point abhijit kayal
[gmx-users] g_order in GMX4.05 lammps lammps
[gmx-users] pdb file for CNT neo lotus
[gmx-users] simulation box and CNT neo lotus
[gmx-users] warning and PME neo lotus
[gmx-users] xtc error neo lotus
[gmx-users] order parameter in the unsaturated lipid afsaneh maleki
[gmx-users] order parameter for unsaturated chains afsaneh maleki
[gmx-users] Electron Density afsaneh maleki
[gmx-users] Electron Density2 afsaneh maleki
[gmx-users] Electron Density3 afsaneh maleki
[gmx-users] Density Profile afsaneh maleki
[gmx-users] The most probable secondary structure afsaneh maleki
[gmx-users] hblife afsaneh maleki
[gmx-users] hblife afsaneh maleki
[gmx-users] PR for CG lipid and CG protein sunny mishra
[gmx-users] SImulation error grompp sunny mishra
[gmx-users] SImulation error grompp sunny mishra
[gmx-users] Tabulated potential, derivative errors and interpolation ms
[gmx-users] Tabulated potential, derivative errors and interpolation ms
[gmx-users] Tabulated potential, derivative errors and interpolation ms
[gmx-users] Tabulated potential, derivative errors and interpolation ms
[gmx-users] Tabulated potential, derivative errors and interpolation ms
[gmx-users] Tabulated potential, derivative errors and interpolation ms
[gmx-users] Tabulated potential, derivative errors and interpolation ms
[gmx-users] Tabulated potential, derivative errors and interpolation ms
[gmx-users] How do I check which table is using for what? ms
[gmx-users] spatial distribution function for ionic liquid naimah haron naimah
[gmx-users] do_dssp rasoul nasiri
[gmx-users] do_dssp rasoul nasiri
[gmx-users] do_dssp rasoul nasiri
[gmx-users] do_dssp rasoul nasiri
[gmx-users] solvent except water rasoul nasiri
[gmx-users] workshop for Gromacs rasoul nasiri
[gmx-users] Martini Coarse Graining Segmentation Fault using g_fg2cg rasoul nasiri
[gmx-users] Martini Coarse Graining Segmentation Fault using g_fg2cg rasoul nasiri
[gmx-users] Finding H-Bond donor-acceptor pairs osmair oliveira
[gmx-users] Incomplete frame,while running trjconv ..... pavan payghan
[gmx-users] restartng run.......... pavan payghan
[gmx-users] restartng run.......... pavan payghan
[gmx-users] HI pavan payghan
[gmx-users] fitting dihedral angle function parameters using gromacs fay4 at pitt.edu
[gmx-users] fitting dihedral angle function parameters using gromacs fay4 at pitt.edu
[gmx-users] position restrained dynamics & protein size rituraj purohit
[gmx-users] Problem in g_rms rituraj purohit
[gmx-users] Plot renumbering rituraj purohit
[gmx-users] How to insput more than two PDB files to use for MD run pawan raghav
[gmx-users] MD simulations with multiple structures pawan raghav
[gmx-users] GMXRC Problem pawan raghav
[gmx-users] compilation problem in mopac/gromacs vidhya sankar
[gmx-users] Implicit Solvent deisy yurley rodriguez sarmiento
[gmx-users] Bind Free energy deisy yurley rodriguez sarmiento
[gmx-users] global or local minimum shahab shariati
[gmx-users] Ligand coming out while trying Drug-enzyme tutorial vivek sharma
[gmx-users] Ligand coming out while trying Drug-enzyme tutorial vivek sharma
[gmx-users] Ligand coming out while trying Drug-enzyme tutorial vivek sharma
[gmx-users] Is there anyone who has tip3p.gro? xiao shijun
[gmx-users] Steered Molecular Dynamics (SMD) in Gromcas-4.0.5 toby10222224 at sina.com
[gmx-users] Re: Steered Molecular Dynamics (SMD) in Gromcas-4.0.5(toby10222224 at sina.com) toby10222224 at sina.com
[gmx-users] Re: Steered Molecular Dynamics (SMD) in Gromcas-4.0.5(toby10222224 at sina.com) toby10222224 at sina.com
[gmx-users] xpm2ps tick display andrea spitaleri
[gmx-users] Re: charmm, cmap and gromacs 4.1 stefhoor
[gmx-users] implement brenner potential ksm tprk
[gmx-users] angle_restraints_z and -ddcheck chris.neale at utoronto.ca
[gmx-users] particle decomposition requires preliminary trjconv -pbc mol input chris.neale at utoronto.ca
[gmx-users] particle decomposition requires preliminary trjconv -pbc mol input chris.neale at utoronto.ca
[gmx-users] angle_restraints_z and -ddcheck chris.neale at utoronto.ca
[gmx-users] Incomplete frame,while running trjconv ..... chris.neale at utoronto.ca
[gmx-users] particle decomposition requires preliminary trjconv -pbc mol input chris.neale at utoronto.ca
[gmx-users] PR for CG lipid and CG protein chris.neale at utoronto.ca
[gmx-users] PR for CG lipid and CG protein chris.neale at utoronto.ca
[gmx-users] confout.gro contains PBC-broken molecules after EM in parallel with domain decomposition chris.neale at utoronto.ca
[gmx-users] particle decomposition requires preliminary trjconv -pbc mol input chris.neale at utoronto.ca
[gmx-users] confout.gro contains PBC-broken molecules after EM in parallel with domain decomposition chris.neale at utoronto.ca
[gmx-users] InflateGRO and trimer simulation chris.neale at utoronto.ca
[gmx-users] Error while pulling a settled tip4p water molecule chris.neale at utoronto.ca
[gmx-users] SImulation error grompp chris.neale at utoronto.ca
[gmx-users] Ammonia in Water chris.neale at utoronto.ca
[gmx-users] CHarmm and popc membrane chris.neale at utoronto.ca
[gmx-users] Scaling of Coordinates is Occurring - why? chris.neale at utoronto.ca
[gmx-users] The size of the domain decomposition grid (1) does not match the number of nodes (8). chris.neale at utoronto.ca
[gmx-users] CHarmm and popc membrane (response to "Missing Residues are list ind pdb file") chris.neale at utoronto.ca
[gmx-users] COM Pulling chris.neale at utoronto.ca
[gmx-users] Implicit Solvent chris.neale at utoronto.ca
[gmx-users] fitting dihedral angle function parameters using gromacs chris.neale at utoronto.ca
[gmx-users] CONSTRAINED SIMULATIONS chris.neale at utoronto.ca
[gmx-users] strange empty space inside the system box chris.neale at utoronto.ca
[gmx-users] simulation crash with GROMOS96 force field chris.neale at utoronto.ca
[gmx-users] CONSTRAINED SIMULATIONS chris.neale at utoronto.ca
[gmx-users] CONSTRAINED SIMULATIONS chris.neale at utoronto.ca
[gmx-users] Re: simulation crash with GROMOS96 force field chris.neale at utoronto.ca
[gmx-users] CONSTRAINED SIMULATIONS chris.neale at utoronto.ca
[gmx-users] Re: simulation crash with GROMOS96 force field chris.neale at utoronto.ca
[gmx-users] simulation crash with GROMOS96 force field chris.neale at utoronto.ca
[gmx-users] CONSTRAINED SIMULATIONS chris.neale at utoronto.ca
[gmx-users] methane in water chris.neale at utoronto.ca
[gmx-users] Restrict rotation between 2 molecules chris.neale at utoronto.ca
[gmx-users] density problems when switching from md to sd integrator chris.neale at utoronto.ca
[gmx-users] Rotational PMF using angle_restraints_z and virtual definition chris.neale at utoronto.ca
[gmx-users] Dihedral time of circulation chris.neale at utoronto.ca
[gmx-users] Dihedral time of circulation chris.neale at utoronto.ca
[gmx-users] error: Cannot compile and link MPI code with mpicc chris.neale at utoronto.ca
[gmx-users] rdf chris.neale at utoronto.ca
[gmx-users] mailing list search gives "Site settings could not be loaded" chris.neale at utoronto.ca
[gmx-users] mailing list search gives "Site settings could not be loaded" chris.neale at utoronto.ca
[gmx-users] Error during minimization nishap.patel at utoronto.ca
[gmx-users] Helpful Information Energy Minimization errors nishap.patel at utoronto.ca
[gmx-users] Ammonia in Water nishap.patel at utoronto.ca
[gmx-users] cut-off nishap.patel at utoronto.ca
[gmx-users] cut-off nishap.patel at utoronto.ca
[gmx-users] methane in water nishap.patel at utoronto.ca
[gmx-users] rdf nishap.patel at utoronto.ca
[gmx-users] rdf nishap.patel at utoronto.ca
[gmx-users] rdf nishap.patel at utoronto.ca
[gmx-users] "Covariance Matrix" to square matrix. yoochan,myung
[gmx-users] Configuration of Gaussian for QM/MM yoochan,myung
[gmx-users] [ dummies 2] or [ virtual_sites 2] not works. yoochan,myung
[gmx-users] Weird error message from QM/MM run. yoochan,myung
[gmx-users] about the traj modification zh.li
[gmx-users] about the traj modification zh.li
[gmx-users] how to analysis crystal structure and 2D projections by PCA? xi zhao
[gmx-users] Dead Link or Restricted Access to link zjxu
[gmx-users] COM Pulling Алексей Раевский

Last message date: Sun Jan 31 23:56:51 CET 2010
Archived on: Thu Nov 14 12:08:05 CET 2013

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