July 2013 Archives by author

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Starting: Mon Jul 1 00:41:21 CEST 2013
Ending: Wed Jul 31 23:20:47 CEST 2013
Messages: 801

[gmx-users] Fatal error: No donor atom 780 yunshi11 .
[gmx-users] Re: Fatal error: No donor atom 780 yunshi11 .
[gmx-users] Re: Fatal error: No donor atom 780 yunshi11 .
[gmx-users] How do I make an AOT reverse micelle, which package I should use ABEL Stephane 175950
[gmx-users] remd Shine A
[gmx-users] remd Shine A
[gmx-users] remd Shine A
[gmx-users] remd Shine A
[gmx-users] extraction of PDB from clusters.pdb Shine A
[gmx-users] Computational slow downs when using oscillatory electric field Mark Abraham
[gmx-users] Missing frames in trajectory? Mark Abraham
[gmx-users] cmake + Intel + CUDA + gcc 4.1.2 = bad time Mark Abraham
[gmx-users] remd Mark Abraham
[gmx-users] Lennard-Jones potential for protons Mark Abraham
[gmx-users] Testing the performance of Mark Abraham
[gmx-users] how to deal with LINCS warnings despite prolonged stabilization of the system? Mark Abraham
[gmx-users] how to deal with LINCS warnings despite prolonged stabilization of the system? Mark Abraham
[gmx-users] fftw compile error for 4.6.2 Mark Abraham
[gmx-users] Re: Re: Lennard-Jones potential for protons Mark Abraham
[gmx-users] g_velacc Mark Abraham
[gmx-users] fftw compile error for 4.6.2 Mark Abraham
[gmx-users] fftw compile error for 4.6.2 Mark Abraham
[gmx-users] fftw compile error for 4.6.2 Mark Abraham
[gmx-users] another error compiling 4.6.2 in GPU cluster Mark Abraham
[gmx-users] how to convert a file Mark Abraham
[gmx-users] how to convert a file Mark Abraham
[gmx-users] fftw compile error for 4.6.2 Mark Abraham
[gmx-users] GROMACS 4.6.3 released Mark Abraham
[gmx-users] Inconsistent results between 3.3.3 and 4.6 with various set-up options Mark Abraham
[gmx-users] FW: Inconsistent results between 3.3.3 and 4.6 with various set-up options Mark Abraham
[gmx-users] Larger number of decimal places for coordinates with velocities Mark Abraham
[gmx-users] 11-cis retinal topology problem Mark Abraham
[gmx-users] 11-cis retinal topology problem Mark Abraham
[gmx-users] 11-cis retinal topology problem Mark Abraham
[gmx-users] 11-cis retinal topology problem Mark Abraham
[gmx-users] Problem in g_enemat in Gromacs 4.5.5 Mark Abraham
[gmx-users] On the box type Mark Abraham
[gmx-users] why TIPS3P, why not TIP3P? Mark Abraham
[gmx-users] implicit solvent Mark Abraham
[gmx-users] 4.6.3 and MKL Mark Abraham
[gmx-users] 4.6.3 and MKL Mark Abraham
[gmx-users] 4.6.3 and MKL Mark Abraham
[gmx-users] Problems with REMD in Gromacs 4.6.3 Mark Abraham
[gmx-users] RE: Is non-linear data output/storage possible? Mark Abraham
[gmx-users] convert gromacs formats and xyz Mark Abraham
[gmx-users] Gromacs installation problem Mark Abraham
[gmx-users] Problems with REMD in Gromacs 4.6.3 Mark Abraham
[gmx-users] request for a/v material for promotional video Mark Abraham
[gmx-users] Problems with REMD in Gromacs 4.6.3 Mark Abraham
[gmx-users] How to convert a cpt file to an old version of gromacs Mark Abraham
[gmx-users] Problems with REMD in Gromacs 4.6.3 Mark Abraham
[gmx-users] replica exchange and gpu Mark Abraham
[gmx-users] mdrun no error, but hangs no results Mark Abraham
[gmx-users] GROMACS 4.6.3 Static Linking Mark Abraham
[gmx-users] Multi-level parallelization: MPI + OpenMP Mark Abraham
[gmx-users] storage problem during a simulation Mark Abraham
[gmx-users] storage problem during a simulation Mark Abraham
[gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64) Mark Abraham
[gmx-users] GROMACS 4.6.3 Static Linking Mark Abraham
[gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64) Mark Abraham
[gmx-users] GROMACS 4.6.3 Static Linking Mark Abraham
[gmx-users] Axis of the box in Gromacs Mark Abraham
[gmx-users] fftw Mark Abraham
[gmx-users] How do I monitor dynamics of helices and domain rotation? Mark Abraham
[gmx-users] trouble with -DGMX_BUILD_OWN_FFTW, crashing in m4? Mark Abraham
[gmx-users] Replica exchange log file inconsistent with mdrun -replex Mark Abraham
[gmx-users] Re: Replica exchange log file inconsistent with mdrun -replex Mark Abraham
[gmx-users] vdwtype in mdp file for LIE method Mark Abraham
[gmx-users] Conserved energy ("Conserved En.") in NVT simulation Mark Abraham
[gmx-users] Exclude ions from spherical region Joshua Adelman
[gmx-users] Membrane Curvature calaculation Nikhil Agrawal
[gmx-users] window exchange umbrella sampling Parisa Akhshi
[gmx-users] Re: Problem with Amber99SB-ILDN ff Alan
[gmx-users] Re: Problem with Amber99SB-ILDN ff Alan
[gmx-users] fftw compile error for 4.6.2 Albert
[gmx-users] fftw compile error for 4.6.2 Albert
[gmx-users] fftw compile error for 4.6.2 Albert
[gmx-users] another error compiling 4.6.2 in GPU cluster Albert
[gmx-users] fftw compile error for 4.6.2 Albert
[gmx-users] a question concerning on entropy Albert
[gmx-users] fftw compile error for 4.6.2 Albert
[gmx-users] GPU cannot be detected Albert
[gmx-users] charmm2gromacs-pvm.py error Albert
[gmx-users] 11-cis retinal topology problem Albert
[gmx-users] 11-cis retinal topology problem Albert
[gmx-users] 11-cis retinal topology problem Albert
[gmx-users] 11-cis retinal topology problem Albert
[gmx-users] 11-cis retinal topology problem Albert
[gmx-users] 11-cis retinal topology problem Albert
[gmx-users] 11-cis retinal topology problem Albert
[gmx-users] why TIPS3P, why not TIP3P? Albert
[gmx-users] why TIPS3P, why not TIP3P? Albert
[gmx-users] Re: problem in g_membed Albert
[gmx-users] cuda problem Albert
[gmx-users] cuda problem Albert
[gmx-users] why DGbind=0 ? Albert
[gmx-users] a question on energygrps Albert
[gmx-users] How to calculate enthalpy Albert
[gmx-users] binding energy for membrane system Albert
[gmx-users] Re: problem in g_membed Albert
[gmx-users] D-aminoacids in input file Shima Arasteh
[gmx-users] pdb files from trajectory Shima Arasteh
[gmx-users] Get some specific frames of traj Shima Arasteh
[gmx-users] Get some specific frames of traj Shima Arasteh
[gmx-users] Get some specific frames of traj Shima Arasteh
[gmx-users] Cyclohexane as a solvent Shima Arasteh
[gmx-users] Umbrella Sampling settings Shima Arasteh
[gmx-users] Umbrella Sampling settings Shima Arasteh
[gmx-users] Umbrella Sampling settings Shima Arasteh
[gmx-users] Umbrella Sampling settings Shima Arasteh
[gmx-users] Umbrella Sampling settings Shima Arasteh
[gmx-users] Re: Umbrella Sampling settings Shima Arasteh
[gmx-users] make an index file of COM of lipid bilayer Shima Arasteh
Fw: [gmx-users] make an index file of COM of lipid bilayer Shima Arasteh
[gmx-users] Umbrella Sampling _ pulled ion Shima Arasteh
[gmx-users] Umbrella Sampling _ pulled ion Shima Arasteh
[gmx-users] Umbrella Sampling _ pulled ion Shima Arasteh
Fw: [gmx-users] Umbrella Sampling _ pulled ion Shima Arasteh
[gmx-users] Stimulation stopped at 2ns Nuno Azoia
[gmx-users] Re: enery conserving problem in NVE simulations with SMW4-NPD polarizable force field S. Alireza Bagherzadeh
[gmx-users] energy conservation / frozen atoms S. Alireza Bagherzadeh
[gmx-users] Re: energy conservation / frozen atoms S. Alireza Bagherzadeh
[gmx-users] How to apply trjconv -nojump to a part of a system Emanuel Birru
[gmx-users] Accounting for the solvent with -rerun? Leandro Bortot
[gmx-users] remd Richard Broadbent
[gmx-users] remd Richard Broadbent
[gmx-users] gpu cluster explanation Richard Broadbent
[gmx-users] OpenSuse 12.1 + CUDA Installation Error Carlos Bueno
[gmx-users] OpenSuse 12.1 + CUDA Installation Error Carlos Bueno
[gmx-users] Larger number of decimal places for coordinates with velocities C.M.Sampson
[gmx-users] velocity-verlet giving nans Elton Carvalho
[gmx-users] why TIPS3P, why not TIP3P? Javier Cerezo
[gmx-users] why TIPS3P, why not TIP3P? Javier Cerezo
[gmx-users] QMMM number of thread Javier Cerezo
[gmx-users] Lennard-Jones potential for protons Dr. Vitaly Chaban
[gmx-users] Atomtype OWT3 not found during EM step Dr. Vitaly Chaban
[gmx-users] Re: Re: Lennard-Jones potential for protons Dr. Vitaly Chaban
[gmx-users] Re: g_velacc Dr. Vitaly Chaban
[gmx-users] Re: g_velacc Dr. Vitaly Chaban
[gmx-users] Re: g_velacc Dr. Vitaly Chaban
[gmx-users] shell MD Dr. Vitaly Chaban
[gmx-users] shell MD Dr. Vitaly Chaban
[gmx-users] shell MD Dr. Vitaly Chaban
[gmx-users] new forcefield not appear in slave node pdb2gmx list Dr. Vitaly Chaban
[gmx-users] Xe atom Dr. Vitaly Chaban
[gmx-users] Xe atom Dr. Vitaly Chaban
[gmx-users] Xe atom Dr. Vitaly Chaban
[gmx-users] Cyclohexane as a solvent Dr. Vitaly Chaban
[gmx-users] Mass in GMX topology Dr. Vitaly Chaban
[gmx-users] snapshot Dr. Vitaly Chaban
[gmx-users] How to calculate enthalpy Dr. Vitaly Chaban
[gmx-users] How to calculate enthalpy Dr. Vitaly Chaban
[gmx-users] Chlorate ion force field Dr. Vitaly Chaban
[gmx-users] GROMACS 4.6.3 Static Linking Dr. Vitaly Chaban
[gmx-users] Compilation problem with Gromacs 4.5.7 (autoconf only) Suman Chakrabarty
[gmx-users] Setting attractive part (C6 parameter) zero in non-bonded parameters Suman Chakrabarty
[gmx-users] meaning of results of g_hbond -ac Wu Chaofu
[gmx-users] TPI Results differ in v4.5.7 and v4.6.1 João M. Damas
[gmx-users] trjconv to remove periodicity (KALP15 in DPPC tutorial) Baptiste Demoulin
[gmx-users] Using the checkpoint file to restore corrupt trajectory. Rajat Desikan
[gmx-users] implicit solvent Cristina Dezi
[gmx-users] g_current Nilesh Dhumal
[gmx-users] g_current Nilesh Dhumal
[gmx-users] qm-mm calculation Nilesh Dhumal
[gmx-users] qm-mm calculation Nilesh Dhumal
[gmx-users] g_current Florian Dommert
[gmx-users] g_current Florian Dommert
[gmx-users] Calculating shear viscosity using none-equilibrium MD: Viscosity dependent on acceleration magnitude Florian Dommert
[gmx-users] Stimulation stopped at 2ns Florian Dommert
[gmx-users] Issue with RMSD for protein drug complex Sainitin Donakonda
[gmx-users] Visualize Protein ligand complex Sainitin Donakonda
[gmx-users] Issue with RMSD for protein drug complex Sainitin Donakonda
[gmx-users] Issue in Energy minimization protein-ligand complex Sainitin Donakonda
[gmx-users] Issue in Energy minimization protein-ligand complex Sainitin Donakonda
[gmx-users] Issue with g_lie Sainitin Donakonda
[gmx-users] Problem with energy minimization parameters Sainitin Donakonda
[gmx-users] Re: Problem with energy minimization parameters Sainitin Donakonda
[gmx-users] Problem with PME in LIE Sainitin Donakonda
[gmx-users] Problem with PME in LIE Sainitin Donakonda
[gmx-users] Problem with PME in LIE Sainitin Donakonda
[gmx-users] Problem with PME in LIE Sainitin Donakonda
[gmx-users] Problem with PME in LIE Sainitin Donakonda
[gmx-users] g_lie Mahboobeh Eslami
[gmx-users] (no subject) Mahboobeh Eslami
[gmx-users] free energy calculation by g_lie Mahboobeh Eslami
[gmx-users] vdwtype in mdp file for LIE method Mahboobeh Eslami
[gmx-users] simulating complexes Ayesha Fatima
[gmx-users] gpu cluster explanation Francesco
[gmx-users] gpu cluster explanation Francesco
[gmx-users] storage problem during a simulation Francesco
[gmx-users] storage problem during a simulation Francesco
[gmx-users] umbrella sampling on GPU with Gromacs 4.6 Diana Fusco
[gmx-users] umbrella sampling on GPU with Gromacs 4.6 Diana Fusco
[gmx-users] umbrella sampling on GPU with Gromacs 4.6 Diana Fusco
[gmx-users] Help needed in installation Sonika Gahlawat
[gmx-users] Re: gInstallation Problems with Gromacs4.6 Éric Germaneau
[gmx-users] Re: gInstallation Problems with Gromacs4.6 Éric Germaneau
[gmx-users] 4.6.3 and MKL Éric Germaneau
[gmx-users] 4.6.3 and MKL Éric Germaneau
[gmx-users] 4.6.3 and MKL Éric Germaneau
[gmx-users] 4.6.3 and MKL Éric Germaneau
[gmx-users] 4.6.3 and MKL Éric Germaneau
[gmx-users] Multi-level parallelization: MPI + OpenMP Éric Germaneau
[gmx-users] Multi-level parallelization: MPI + OpenMP Éric Germaneau
[gmx-users] Multi-level parallelization: MPI + OpenMP Éric Germaneau
[gmx-users] TRACE OF RMSD COMPARISON MATRIX Gaurav Goel
[gmx-users] energy groups for specific parts of the molecule Hovakim Grabski
[gmx-users] Calculate interaction energy dynamically Davit Hakobyan
[gmx-users] Calculate interaction energy dynamically Davit Hakobyan
[gmx-users] Calculate interaction energy dynamically Davit Hakobyan
[gmx-users] Calculate interaction energy dynamically Davit Hakobyan
[gmx-users] Calculate interaction energy dynamically Davit Hakobyan
[gmx-users] Calculate interaction energy dynamically Davit Hakobyan
[gmx-users] Calculate interaction energy dynamically Davit Hakobyan
[gmx-users] Calculate interaction energy dynamically Davit Hakobyan
[gmx-users] Calculate interaction energy dynamically Davit Hakobyan
[gmx-users] Conserved energy ("Conserved En.") in NVT simulation Janne Hirvi
[gmx-users] Re: Conserved energy ("Conserved En.") in NVT simulation Janne Hirvi
[gmx-users] Gromacs installation problem Douglas Houston
[gmx-users] Gromacs installation problem Douglas Houston
[gmx-users] g_velacc Ishwor
[gmx-users] Re: g_velacc Ishwor
[gmx-users] Re: g_velacc Ishwor
[gmx-users] rdf Ishwor
[gmx-users] Stimulation stopped at 2ns Rama Krishna Koppisetti
[gmx-users] snapshot Rama Krishna Koppisetti
[gmx-users] snapshot Rama Krishna Koppisetti
[gmx-users] Re: snapshot Rama Krishna Koppisetti
[gmx-users] How to make changes on Trajectory file? Rama Krishna Koppisetti
[gmx-users] Inconsistent results between 3.3.3 and 4.6 with various set-up options Cara Kreck
[gmx-users] FW: Inconsistent results between 3.3.3 and 4.6 with various set-up options Cara Kreck
[gmx-users] FW: Inconsistent results between 3.3.3 and 4.6 with various set-up options Cara Kreck
[gmx-users] freez gropus Sathish Kumar
[gmx-users] membrane simulations Sathish Kumar
[gmx-users] Breaking of disulfisde bridges in human insulin Vinita Kumari
[gmx-users] Rotation Constraints - PMF Carsten Kutzner
[gmx-users] Rotation Constraints - PMF + rerun Carsten Kutzner
[gmx-users] Rotation Constraints - PMF - external potential Carsten Kutzner
[gmx-users] Rotation Constraints - PMF - external potential Carsten Kutzner
[gmx-users] extraction of PDB from clusters.pdb HANNIBAL LECTER
[gmx-users] Cannot get velocities from the trajectory file Silvia Di Lecce
[gmx-users] Lennard-Jones potential for protons Jong Wha Lee
[gmx-users] Re: Re: Lennard-Jones potential for protons Jong Wha Lee
[gmx-users] unit conversion Justin Lemkul
[gmx-users] energy groups for specific parts of the molecule Justin Lemkul
[gmx-users] remd Justin Lemkul
[gmx-users] Missing frames in trajectory? Justin Lemkul
[gmx-users] Re: Problem calculating RMSD with gromos Justin Lemkul
[gmx-users] Re: Cite Justin Lemkul
[gmx-users] problem in g_membed Justin Lemkul
[gmx-users] RE: Is non-linear data output/storage possible? Justin Lemkul
[gmx-users] RE: Is non-linear data output/storage possible? Justin Lemkul
[gmx-users] problem in g_membed Justin Lemkul
[gmx-users] Atomtype OWT3 not found during EM step Justin Lemkul
[gmx-users] Issue with RMSD for protein drug complex Justin Lemkul
[gmx-users] simulating complexes Justin Lemkul
[gmx-users] Issue in Energy minimization protein-ligand complex Justin Lemkul
[gmx-users] Issue in Energy minimization protein-ligand complex Justin Lemkul
[gmx-users] transfering files from host computer to lyceum Justin Lemkul
[gmx-users] Problem in g_enemat in Gromacs 4.5.5 Justin Lemkul
[gmx-users] 11-cis retinal topology problem Justin Lemkul
[gmx-users] new forcefield not appear in slave node pdb2gmx list Justin Lemkul
[gmx-users] On the box type Justin Lemkul
[gmx-users] Get some specific frames of traj Justin Lemkul
[gmx-users] Re: problem in g_membed Justin Lemkul
[gmx-users] Problem with Amber99SB-ILDN ff Justin Lemkul
[gmx-users] Re: Problem with Amber99SB-ILDN ff Justin Lemkul
[gmx-users] Get some specific frames of traj Justin Lemkul
[gmx-users] Xe atom Justin Lemkul
[gmx-users] remd Justin Lemkul
[gmx-users] umbrella sampling on GPU with Gromacs 4.6 Justin Lemkul
[gmx-users] umbrella sampling on GPU with Gromacs 4.6 Justin Lemkul
[gmx-users] umbrella sampling on GPU with Gromacs 4.6 Justin Lemkul
[gmx-users] Re: Atomtype OWT3 not found during EM step Justin Lemkul
[gmx-users] Stimulation stopped at 2ns Justin Lemkul
[gmx-users] Stimulation stopped at 2ns Justin Lemkul
[gmx-users] g_cluster Justin Lemkul
[gmx-users] Which/What is the adequate overlap using g_BAR Justin Lemkul
[gmx-users] Get some specific frames of traj Justin Lemkul
[gmx-users] Multiple LINCS Warnings in NVT Equillibration Justin Lemkul
[gmx-users] Re: Problem with Amber99SB-ILDN ff Justin Lemkul
[gmx-users] the principle of pulling Justin Lemkul
[gmx-users] Umbrella sampling- force vs time plots Justin Lemkul
[gmx-users] Re: Problem with Amber99SB-ILDN ff Justin Lemkul
[gmx-users] How to apply trjconv -nojump to a part of a system Justin Lemkul
Aw: [gmx-users] Umbrella sampling- force vs time plots Justin Lemkul
[gmx-users] Re: Multiple LINCS Warnings in NVT Equillibration Justin Lemkul
[gmx-users] trjconv to remove periodicity (KALP15 in DPPC tutorial) Justin Lemkul
[gmx-users] trjconv to remove periodicity (KALP15 in DPPC tutorial) Justin Lemkul
[gmx-users] Mass in GMX topology Justin Lemkul
[gmx-users] Mass in GMX topology Justin Lemkul
[gmx-users] Cyclohexane as a solvent Justin Lemkul
[gmx-users] Re: Atomtype OWT3 not found during EM step Justin Lemkul
[gmx-users] RE: Is non-linear data output/storage possible? Justin Lemkul
[gmx-users] Umbrella Sampling settings Justin Lemkul
[gmx-users] Umbrella Sampling settings Justin Lemkul
[gmx-users] RE: Is non-linear data output/storage possible? Justin Lemkul
[gmx-users] Re: DCD can not open file 'md_0_1.xtc' for reading Justin Lemkul
[gmx-users] Umbrella Sampling settings Justin Lemkul
[gmx-users] Re: Umbrella Sampling settings Justin Lemkul
[gmx-users] rdf Justin Lemkul
[gmx-users] a question on energygrps Justin Lemkul
[gmx-users] How to compile Cygwin 4.6.3 for Windows using Cygwin Justin Lemkul
[gmx-users] qm-mm calculation Justin Lemkul
[gmx-users] acidic pH Justin Lemkul
[gmx-users] Cyclic Peptide Topology Justin Lemkul
[gmx-users] snapshot Justin Lemkul
[gmx-users] AMINOACIDS Justin Lemkul
[gmx-users] Using the checkpoint file to restore corrupt trajectory. Justin Lemkul
[gmx-users] Using the checkpoint file to restore corrupt trajectory. Justin Lemkul
Fw: [gmx-users] AMINOACIDS Justin Lemkul
[gmx-users] Using the checkpoint file to restore corrupt trajectory. Justin Lemkul
[gmx-users] snapshot Justin Lemkul
Fw: [gmx-users] AMINOACIDS Justin Lemkul
[gmx-users] RE: Is non-linear data output/storage possible? Justin Lemkul
[gmx-users] How to make changes on Trajectory file? Justin Lemkul
[gmx-users] Reverse_MICELLE>Fatel error, moleculetype SOL is redefined Justin Lemkul
[gmx-users] entropy calculation Justin Lemkul
[gmx-users] make an index file of COM of lipid bilayer Justin Lemkul
Fw: [gmx-users] make an index file of COM of lipid bilayer Justin Lemkul
[gmx-users] Problem with energy minimization parameters Justin Lemkul
[gmx-users] Bilayer curvature Justin Lemkul
[gmx-users] How to convert a cpt file to an old version of gromacs Justin Lemkul
[gmx-users] TFE-water simulation Justin Lemkul
[gmx-users] TFE-water simulation Justin Lemkul
[gmx-users] entropy calculation Justin Lemkul
[gmx-users] entropy calculation Justin Lemkul
[gmx-users] entropy calculation Justin Lemkul
[gmx-users] entropy calculation Justin Lemkul
[gmx-users] entropy calculation Justin Lemkul
[gmx-users] Problem with PME in LIE Justin Lemkul
[gmx-users] Problem with PME in LIE Justin Lemkul
[gmx-users] Problem with PME in LIE Justin Lemkul
[gmx-users] Problem with PME in LIE Justin Lemkul
[gmx-users] defining impropers necessary? Justin Lemkul
[gmx-users] Problem with PME in LIE Justin Lemkul
[gmx-users] defining impropers necessary? Justin Lemkul
[gmx-users] defining impropers necessary? Justin Lemkul
[gmx-users] defining impropers necessary? Justin Lemkul
[gmx-users] glibc detected *** g_sas_d Justin Lemkul
[gmx-users] glibc detected *** g_sas_d Justin Lemkul
[gmx-users] glibc detected *** g_sas_d Justin Lemkul
[gmx-users] g_hbond for trajectory without having box information Justin Lemkul
[gmx-users] g_hbond for trajectory without having box information Justin Lemkul
[gmx-users] .n2t file format Justin Lemkul
[gmx-users] Generate topology Justin Lemkul
[gmx-users] Generate topology Justin Lemkul
[gmx-users] Generate topology -2 Justin Lemkul
[gmx-users] Generate topology Justin Lemkul
[gmx-users] old and new versions of gromacs Justin Lemkul
[gmx-users] Comparing the simulation Justin Lemkul
[gmx-users] atomtypes in .n2t Justin Lemkul
[gmx-users] Comparing the simulation Justin Lemkul
[gmx-users] mdrun error Justin Lemkul
[gmx-users] Initial cell size is smaller than the cell size limit.. Justin Lemkul
[gmx-users] Calculate interaction energy dynamically Justin Lemkul
[gmx-users] Calculate interaction energy dynamically Justin Lemkul
[gmx-users] Simulating a semi-membrane protein Justin Lemkul
[gmx-users] Re: Simulating a semi-membrane protein Justin Lemkul
[gmx-users] how to remove some molecules Justin Lemkul
[gmx-users] how to remove some molecules Justin Lemkul
[gmx-users] Re: Simulating a semi-membrane protein Justin Lemkul
[gmx-users] Calculate interaction energy dynamically Justin Lemkul
[gmx-users] Getting a .tpr file for C-alpha atoms from an all atom .tpr file Justin Lemkul
[gmx-users] Calculate interaction energy dynamically Justin Lemkul
[gmx-users] Limitations of simulations? Justin Lemkul
[gmx-users] Calculate interaction energy dynamically Justin Lemkul
[gmx-users] membrane simulations Justin Lemkul
[gmx-users] Index error Justin Lemkul
[gmx-users] interaction energy using g_enemat Justin Lemkul
[gmx-users] Calculate interaction energy dynamically Justin Lemkul
[gmx-users] Umbrella Sampling _ pulled ion Justin Lemkul
[gmx-users] Box dimension size errors in MARTINI soft core simulation Justin Lemkul
[gmx-users] Limitations of simulations? Justin Lemkul
[gmx-users] Re: Limitations of simulations? Justin Lemkul
[gmx-users] binding energy for membrane system Justin Lemkul
[gmx-users] Umbrella Sampling _ pulled ion Justin Lemkul
[gmx-users] filling missing param values Justin Lemkul
[gmx-users] filling missing param values Justin Lemkul
[gmx-users] Index error Justin Lemkul
[gmx-users] Running GROMACS on mini GPU cluster Justin Lemkul
[gmx-users] Calculate interaction energy dynamically Justin Lemkul
Fw: [gmx-users] Umbrella Sampling _ pulled ion Justin Lemkul
Fw: [gmx-users] Umbrella Sampling _ pulled ion Justin Lemkul
[gmx-users] Calculate interaction energy dynamically Justin Lemkul
[gmx-users] Free Energy Calculations in Parallel Justin Lemkul
Aw: [gmx-users] Free Energy Simulations in Parallel Justin Lemkul
[gmx-users] How to calculate the potential energy of a molecule in a fixed conformation. Justin Lemkul
[gmx-users] Re: problem in g_membed Justin Lemkul
[gmx-users] Fwd: Fatal error: number of coordinates in coordinate file (trp-b4ion.pdb, 25093) does not match topology (trp.top, 26684) Justin Lemkul
[gmx-users] Re: problem in g_membed Justin Lemkul
[gmx-users] Box dimension size errors in MARTINI soft core simulation Justin Lemkul
[gmx-users] constant force pulling Justin Lemkul
[gmx-users] Re: problem in g_membed Justin Lemkul
[gmx-users] generating user-defined topologies for surfaces Justin Lemkul
[gmx-users] energy conservation / frozen atoms Justin Lemkul
[gmx-users] Re: generating user-defined topologies for surfaces Justin Lemkul
[gmx-users] Box dimension size errors in MARTINI soft core simulation Justin Lemkul
[gmx-users] how to make a rigid entity Justin Lemkul
[gmx-users] Re: energy conservation / frozen atoms Justin Lemkul
[gmx-users] vdwtype in mdp file for LIE method Justin Lemkul
[gmx-users] topology and coordinate file not matching after grompp Justin Lemkul
[gmx-users] umbrella Sampling and PMF- Error estimation Justin Lemkul
[gmx-users] Umbrella Sampling Justin Lemkul
[gmx-users] Re: generating user-defined topologies for surfaces Justin Lemkul
[gmx-users] Re: topology and coordinate file not matching after grompp Justin Lemkul
Fwd: [gmx-users] umbrella Sampling and PMF- Error estimation Justin Lemkul
[gmx-users] RDF of water Justin Lemkul
[gmx-users] Re: topology and coordinate file not matching after grompp Justin Lemkul
[gmx-users] Re: topology and coordinate file not matching after grompp Justin Lemkul
[gmx-users] RDF of water Justin Lemkul
[gmx-users] Re: topology and coordinate file not matching after grompp Justin Lemkul
[gmx-users] Membrane Curvature calaculation Justin Lemkul
[gmx-users] Re: topology and coordinate file not matching after grompp Justin Lemkul
[gmx-users] inconsistent energy drops Justin Lemkul
[gmx-users] Interaction energy between specific residue in a set of residues Justin Lemkul
[gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors Dejun Lin
[gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors Dejun Lin
[gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors Dejun Lin
[gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors Dejun Lin
[gmx-users] Replica exchange log file inconsistent with mdrun -replex Dejun Lin
[gmx-users] Re: Replica exchange log file inconsistent with mdrun -replex Dejun Lin
[gmx-users] Expanded ensemble simulation died with fatal error: Something wrong in choosing new lambda state with a Gibbs move Dejun Lin
[gmx-users] AVX2 SIMD intrinsics speed boost Erik Lindahl
[gmx-users] How to apply trjconv -nojump to a part of a system Bin Liu
[gmx-users] Re: gmx-users Digest, Vol 111, Issue 53 Bin Liu
[gmx-users] AVX2 SIMD intrinsics speed boost Bin Liu
[gmx-users] Initial cell size is smaller than the cell size limit.. Kavyashree M
[gmx-users] creating a checkpoint file Kavyashree M
[gmx-users] fatal error with charmm/amber forcefield Sanku M
[gmx-users] new forcefield not appear in slave node pdb2gmx list FLOR MARTINI
[gmx-users] how to deal with LINCS warnings despite prolonged stabilization of the system? Anna Marabotti
[gmx-users] how to deal with LINCS warnings despite prolonged stabilization of the system? Anna Marabotti
[gmx-users] UMBRELLA SAMPLING Erik Marklund
[gmx-users] meaning of results of g_hbond -ac Erik Marklund
[gmx-users] AdRess generic kernel for non-bonded interactions Sikandar Mashayak
[gmx-users] Limitations of simulations? Fábio Filippi Matioli
[gmx-users] ANN: mdtraj 0.3 released Robert McGibbon
[gmx-users] Bilayer curvature Dariush Mohammadyani
[gmx-users] Running GROMACS on mini GPU cluster Tim Moore
[gmx-users] Missing frames in trajectory? Humphrey Morhenn
[gmx-users] Missing frames in trajectory? Humphrey Morhenn
[gmx-users] Increase in kinetic energy in LINCS with smaller time step Nakamura, Hideya
[gmx-users] Increase in kinetic energy in LINCS with smaller time step Nakamura, Hideya
[gmx-users] Frozen covalent bound atoms Nash, Anthony
[gmx-users] Restraints influeincing free energy calculations Nash, Anthony
[gmx-users] Maxwell-Stefan diffusion coefficient Rasoul Nasiri
[gmx-users] glibc detected *** g_sas_d Rasoul Nasiri
[gmx-users] glibc detected *** g_sas_d Rasoul Nasiri
[gmx-users] glibc detected *** g_sas_d Rasoul Nasiri
[gmx-users] glibc detected *** g_sas_d Rasoul Nasiri
[gmx-users] segfault with an otherwise stable system when I turn on FEP (complete decoupling) Christopher Neale
[gmx-users] segfault with an otherwise stable system when I turn on FEP (complete decoupling) Christopher Neale
[gmx-users] RE: Umbrella sampling question Christopher Neale
[gmx-users] RE: Is non-linear data output/storage possible? Neha
[gmx-users] RE: Is non-linear data output/storage possible? Neha
[gmx-users] RE: Is non-linear data output/storage possible? Neha
[gmx-users] Squishing or Stretching Membranes Neha
[gmx-users] RE: Is non-linear data output/storage possible? Neha
[gmx-users] RE: Is non-linear data output/storage possible? Neha
[gmx-users] RE: Is non-linear data output/storage possible? Neha
[gmx-users] Axis of the box in Gromacs Neha
[gmx-users] Re: Re: Which/What is the adequate overlap using g_BAR Mike Nemec
[gmx-users] Re: Re: Re: Re: Which/What is the adequate overlap Mike Nemec
[gmx-users] Angle Distribution Steven Neumann
[gmx-users] Re: Angle Distribution Steven Neumann
[gmx-users] Mass in GMX topology Steven Neumann
[gmx-users] Mass in GMX topology Steven Neumann
[gmx-users] Mass in GMX topology Steven Neumann
[gmx-users] Verlet cut off scheme with tabulated potentials Steven Neumann
[gmx-users] Umbrella Sampling Steven Neumann
[gmx-users] Umbrella Sampling Steven Neumann
[gmx-users] Umbrella Sampling Steven Neumann
[gmx-users] Umbrella Sampling Steven Neumann
[gmx-users] Umbrella Sampling Steven Neumann
[gmx-users] mdrun error Collins Nganou
[gmx-users] Re: gmx-users Digest, Vol 111, Issue 101 Collins Nganou
[gmx-users] Index error Collins Nganou
[gmx-users] Re: gmx-users Digest, Vol 111, Issue 112 Collins Nganou
[gmx-users] probabilty density of C5-C6 bond of all DNA conformer Collins Nganou
[gmx-users] Interaction energy between specific residue in a set of residues Collins Nganou
[gmx-users] Re: Interaction energy between specific residue in a set of residues Collins Nganou
[gmx-users] simulation of liquid water interface in electric field Deepak Ojha
[gmx-users] inconsistent energy drops Brad Van Oosten
[gmx-users] Re: inconsistent energy drops Brad Van Oosten
[gmx-users] about adding forcefield in the list of pdb2gmx Hari Pandey
[gmx-users] new forcefield not appear in slave node pdb2gmx list Hari Pandey
[gmx-users] About Solvation dynamics Hari Pandey
[gmx-users] How do I make an AOT reverse micell, which package I should use Hari Pandey
[gmx-users] Reverse_MICELLE>Fatel error, moleculetype SOL is redefined Hari Pandey
[gmx-users] Re: window exchange umbrella sampling Parisa
[gmx-users] Re: window exchange umbrella sampling Parisa
[gmx-users] Discrepancy between RDF and Hbonds results George Patargias
[gmx-users] RDF of water George Patargias
[gmx-users] RDF of water George Patargias
[gmx-users] problem in g_membed Pavithra
[gmx-users] Re: gmx-users problem in g_membed Digest, Vol 111, Issue 8 Pavithra
[gmx-users] Box dimension size errors in MARTINI soft core simulation Scott Pendley
[gmx-users] Box dimension size errors in MARTINI soft core simulation Scott Pendley
[gmx-users] Box dimension size errors in MARTINI soft core simulation Scott Pendley
[gmx-users] Compilation problem with Gromacs 4.5.7 (autoconf only) Luís Pereira
[gmx-users] trouble with -DGMX_BUILD_OWN_FFTW, crashing in m4? Jacob Pessin
[gmx-users] Re: trouble with -DGMX_BUILD_OWN_FFTW, crashing in m4? -update/partialy solved Jacob Pessin
[gmx-users] trjconv to remove periodicity (KALP15 in DPPC tutorial) Atila Petrosian
[gmx-users] trjconv to remove periodicity (KALP15 in DPPC tutorial) Atila Petrosian
[gmx-users] trjconv to remove periodicity (KALP15 in DPPC tutorial) Atila Petrosian
[gmx-users] LAMBADA and InflateGRO2 Atila Petrosian
[gmx-users] fftw Atila Petrosian
[gmx-users] interaction energy using g_enemat Poojari, Chetan
[gmx-users] Gromacs on Rescale Joris Poort
[gmx-users] fftw compile error for 4.6.2 Szilárd Páll
[gmx-users] Installation on Ubuntu 12.04LTS Szilárd Páll
[gmx-users] Gromacs GPU system question Szilárd Páll
[gmx-users] cuda problem Szilárd Páll
[gmx-users] cuda problem Szilárd Páll
[gmx-users] cuda problem Szilárd Páll
[gmx-users] Problem with running REMD in Gromacs 4.6.3 Szilárd Páll
[gmx-users] FW: Inconsistent results between 3.3.3 and 4.6 with various set-up options Szilárd Páll
[gmx-users] 4.6.3 and MKL Szilárd Páll
[gmx-users] Multi-level parallelization: MPI + OpenMP Szilárd Páll
[gmx-users] Running GROMACS on mini GPU cluster Szilárd Páll
[gmx-users] GROMACS 4.6.3 Static Linking Szilárd Páll
[gmx-users] Problems with REMD in Gromacs 4.6.3 Szilárd Páll
[gmx-users] Computational slow downs when using oscillatory electric field Quick, Ross
[gmx-users] Stimulation stopped at 2ns Rama
[gmx-users] snapshot Rama
[gmx-users] How to make changes on Trajectory file? Rama
[gmx-users] pdb files from trajectory Mohsen Ramezanpour
[gmx-users] umbrella Sampling and PMF- Error estimation Mohsen Ramezanpour
[gmx-users] umbrella Sampling and PMF- Error estimation Mohsen Ramezanpour
Fwd: [gmx-users] umbrella Sampling and PMF- Error estimation Mohsen Ramezanpour
[gmx-users] Re: extreme projections Rashmi
[gmx-users] Atomtype OWT3 not found during EM step Juganta K. Roy
[gmx-users] Problem calculating RMSD with gromos Melchor S.
[gmx-users] Re: Problem calculating RMSD with gromos Melchor S.
[gmx-users] Re: Problem calculating RMSD with gromos Melchor S.
[gmx-users] Problem creating the gro file with Amber Melchor S.
[gmx-users] Problem with Amber99SB-ILDN ff Melchor S.
[gmx-users] Re: Problem with Amber99SB-ILDN ff Melchor S.
[gmx-users] Re: Problem with Amber99SB-ILDN ff Melchor S.
[gmx-users] Re: Problem with Amber99SB-ILDN ff Melchor S.
[gmx-users] Re: Problem with Amber99SB-ILDN ff Melchor S.
[gmx-users] Re: Problem with Amber99SB-ILDN ff Melchor S.
[gmx-users] Re: Problem with Amber99SB-ILDN ff Melchor S.
[gmx-users] editconf: Invalid command line argument: –f Jonathan Saboury
[gmx-users] Re: editconf: Invalid command line argument: –f Jonathan Saboury
[gmx-users] Limitations of simulations? Jonathan Saboury
[gmx-users] Fábio Filippi Matioli Unsubscribe Jonathan Saboury
[gmx-users] Limitations of simulations? Jonathan Saboury
[gmx-users] Re: Limitations of simulations? Jonathan Saboury
[gmx-users] (no subject) Jonathan Saboury
[gmx-users] Re: Limitations of simulations? Jonathan Saboury
[gmx-users] Fwd: Fatal error: number of coordinates in coordinate file (trp-b4ion.pdb, 25093) does not match topology (trp.top, 26684) Jonathan Saboury
[gmx-users] how to convert a file Souilem Safa
[gmx-users] how to convert a file Souilem Safa
[gmx-users] How to convert a cpt file to an old version of gromacs Souilem Safa
[gmx-users] LAMBADA and InflateGRO2 Catarina Santos
[gmx-users] Re: Simulating a semi-membrane protein Catarina Santos
[gmx-users] fftw compile error for 4.6.2 Oliver Schillinger
[gmx-users] RE: Is non-linear data output/storage possible? Thomas Schlesier
[gmx-users] Re: Umbrella sampling- force vs time plots Thomas Schlesier
[gmx-users] Re: Umbrella Sampling settings Thomas Schlesier
[gmx-users] Re: Umbrella Sampling settings Thomas Schlesier
[gmx-users] Re: snapshot Thomas Schlesier
[gmx-users] Re: Umbrella Sampling _ pulled ion Thomas Schlesier
[gmx-users] shell MD Sergey
[gmx-users] shell MD Sergey
[gmx-users] shell MD Sergey
[gmx-users] shell MD Sergey
[gmx-users] replica exchange and gpu Jacopo Sgrignani
[gmx-users] Free Energy Calculations in Parallel Quintin Sheridan
[gmx-users] Free Energy Simulations in Parallel Quintin Sheridan
[gmx-users] mdrun no error, but hangs no results Shi, Yu (shiy4)
[gmx-users] how to set charge 0 in the source code for PME Shi, Yu (shiy4)
[gmx-users] application of MM-GBSA Arunima Shilpi
[gmx-users] a question concerning on entropy Michael Shirts
[gmx-users] Larger number of decimal places for coordinates with velocities Michael Shirts
[gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors Michael Shirts
[gmx-users] window exchange umbrella sampling Michael Shirts
[gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors Michael Shirts
[gmx-users] Re: window exchange umbrella sampling Michael Shirts
[gmx-users] Re: window exchange umbrella sampling Michael Shirts
[gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors Michael Shirts
[gmx-users] Re: gmx 4.6.1, Expanded ensemble: weird balancing factors Michael Shirts
[gmx-users] segfault with an otherwise stable system when I turn on FEP (complete decoupling) Michael Shirts
[gmx-users] Question on Hessian and forces not being preserved on restart with Hessian calculation? Michael Shirts
[gmx-users] Re: Question on Hessian and forces not being preserved on restart with Hessian calculation? Michael Shirts
[gmx-users] Re: Question on Hessian and forces not being preserved on restart with Hessian calculation? Michael Shirts
[gmx-users] Reminder about US GROMACS workshop + soliciting presenters for talks and tutorials Michael Shirts
[gmx-users] Expanded ensemble simulation died with fatal error: Something wrong in choosing new lambda state with a Gibbs move Michael Shirts
[gmx-users] Cannot get velocities from the trajectory file Silvia
[gmx-users] TRACE OF RMSD COMPARISON MATRIX Richa Singh
[gmx-users] Testing the performance of Richa Singh
[gmx-users] TRACE OF RMSD COMPARISON MATRIX Richa Singh
[gmx-users] Testing the performance of Richa Singh
[gmx-users] TFE-water simulation Archana Sonawani-Jagtap
[gmx-users] TFE-water simulation Archana Sonawani-Jagtap
[gmx-users] g_velacc David van der Spoel
[gmx-users] Re: g_velacc David van der Spoel
[gmx-users] Re: g_velacc David van der Spoel
[gmx-users] FW: Inconsistent results between 3.3.3 and 4.6 with various set-up options David van der Spoel
[gmx-users] g_hbond for trajectory without having box information David van der Spoel
[gmx-users] Limitations of simulations? David van der Spoel
[gmx-users] Regarding gromos method in g_cluster David van der Spoel
[gmx-users] Regarding gromos method in g_cluster David van der Spoel
[gmx-users] Xe atom Divya Sunil
[gmx-users] Xe atom Divya Sunil
[gmx-users] Xe atom Divya Sunil
[gmx-users] How to apply trjconv -nojump to a part of a system Trayder Thomas
[gmx-users] cmake + Intel + CUDA + gcc 4.1.2 = bad time Malcolm Tobias
[gmx-users] cmake + Intel + CUDA + gcc 4.1.2 = bad time Malcolm Tobias
[gmx-users] GROMACS 4.6.3 Static Linking Andrew R Turner
[gmx-users] GROMACS 4.6.3 Static Linking Andrew R Turner
[gmx-users] GROMACS 4.6.3 Static Linking Andrew R Turner
[gmx-users] GROMACS 4.6.3 Static Linking Andrew R Turner
[gmx-users] Re: Re: Which/What is the adequate overlap using g_BAR Ullmann, Thomas
[gmx-users] Re: Re: Re: Re: Which/What is the adequate overlap Ullmann, Thomas
[gmx-users] generating user-defined topologies for surfaces Valentina
[gmx-users] Re: generating user-defined topologies for surfaces Valentina
[gmx-users] Re: generating user-defined topologies for surfaces Valentina
[gmx-users] Re: generating user-defined topologies for surfaces Valentina
[gmx-users] Re: generating user-defined topologies for surfaces Valentina
[gmx-users] Re: generating user-defined topologies for surfaces Valentina
[gmx-users] Chlorate ion force field Srinivasa Rao Varanasi
[gmx-users] Squishing or Stretching Membranes Mirco Wahab
[gmx-users] OpenSuse 12.1 + CUDA Installation Error Mirco Wahab
[gmx-users] OpenSuse 12.1 + CUDA Installation Error Mirco Wahab
[gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64) Mirco Wahab
[gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64) Mirco Wahab
[gmx-users] Figures of PCA analysis Dallas Warren
[gmx-users] Covariance file format Tsjerk Wassenaar
[gmx-users] Re: Covariance file format Tsjerk Wassenaar
[gmx-users] Re: Covariance file format Tsjerk Wassenaar
[gmx-users] Re: Covariance file format Tsjerk Wassenaar
[gmx-users] D-aminoacids in input file Tsjerk Wassenaar
[gmx-users] TRACE OF RMSD COMPARISON MATRIX Tsjerk Wassenaar
[gmx-users] Problem calculating RMSD with gromos Tsjerk Wassenaar
[gmx-users] Re: Problem calculating RMSD with gromos Tsjerk Wassenaar
[gmx-users] Cannot get velocities from the trajectory file Tsjerk Wassenaar
[gmx-users] Help needed in installation Tsjerk Wassenaar
[gmx-users] unwrap trajectory file using -pbc nojump Tsjerk Wassenaar
[gmx-users] pdb files from trajectory Tsjerk Wassenaar
[gmx-users] On the box type Tsjerk Wassenaar
[gmx-users] Breaking of disulfisde bridges in human insulin Tsjerk Wassenaar
[gmx-users] Frozen covalent bound atoms Tsjerk Wassenaar
[gmx-users] Squishing or Stretching Membranes Tsjerk Wassenaar
Re: [gmx-users] editconf: Invalid command line argument: –f Tsjerk Wassenaar
[gmx-users] Regarding gromos method in g_cluster Tsjerk Wassenaar
[gmx-users] Calculating shear viscosity using none-equilibrium MD: Viscosity dependent on acceleration magnitude Boning Wu
[gmx-users] Chlorate ion force field Sushma Yadav
[gmx-users] unwrap trajectory file using -pbc nojump Yutian Yang
[gmx-users] Re: Re: unwrap trajectory file using -pbc nojump Yutian Yang
[gmx-users] enery conserving problem in NVE simulations with SMW4-NPD polarizable force field Ding Yun
[gmx-users] Multiple LINCS Warnings in NVT Equillibration Matthew Zwier
[gmx-users] old and new versions of gromacs mohammad agha
[gmx-users] old and new versions of gromacs mohammad agha
[gmx-users] old and new versions of gromacs mohammad agha
[gmx-users] On the box type akcyrus
[gmx-users] On the box type akcyrus
[gmx-users] On the box type akcyrus
[gmx-users] Multiple LINCS Warnings in NVT Equillibration ashish24294
[gmx-users] Re: Multiple LINCS Warnings in NVT Equillibration ashish24294
[gmx-users] Re: Multiple LINCS Warnings in NVT Equillibration ashish24294
[gmx-users] transfering files from host computer to lyceum chinnu657
[gmx-users] topology and coordinate file not matching after grompp chinnu657
[gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
[gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
[gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
[gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
[gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
[gmx-users] Re: topology and coordinate file not matching after grompp chinnu657
[gmx-users] RE: About Potential energy calculation cyberjhon
[gmx-users] Problem in g_enemat in Gromacs 4.5.5 rama david
[gmx-users] Comparing the simulation rama david
[gmx-users] Comparing the simulation rama david
[gmx-users] Using the checkpoint file to restore corrupt trajectory. rajat desikan
[gmx-users] Using the checkpoint file to restore corrupt trajectory. rajat desikan
[gmx-users] Using the checkpoint file to restore corrupt trajectory. rajat desikan
[gmx-users] Xe atom divyasunil
[gmx-users] how to convert a file natalie gara
[gmx-users] Problem with running REMD in Gromacs 4.6.3 gigo
[gmx-users] Problems with REMD in Gromacs 4.6.3 gigo
[gmx-users] Problems with REMD in Gromacs 4.6.3 gigo
[gmx-users] Problems with REMD in Gromacs 4.6.3 gigo
[gmx-users] remd gigo
[gmx-users] Problems with REMD in Gromacs 4.6.3 gigo
[gmx-users] Problems with REMD in Gromacs 4.6.3 gigo
[gmx-users] Problems with REMD in Gromacs 4.6.3 gigo
[gmx-users] unable to equilibrate pressure in npt amin at imtech.res.in
Aw: [gmx-users] unable to equilibrate pressure in npt amin at imtech.res.in
[gmx-users] How do I monitor dynamics of helices and domain rotation? jayant james
[gmx-users] Cyclic Peptide Topology jriedel
[gmx-users] Atomtype OWT3 not found during EM step juganta
[gmx-users] Re: Atomtype OWT3 not found during EM step juganta
[gmx-users] Re: Atomtype OWT3 not found during EM step juganta
[gmx-users] Re: Atomtype OWT3 not found during EM step juganta
[gmx-users] constant force pulling kim2811
[gmx-users] Persistence length calculation using g_polystat rajendra kumar
[gmx-users] Persistence length of whole DNA molecule rajendra kumar
[gmx-users] gromacs battistia at libero.it
[gmx-users] UMBRELLA SAMPLING battistia at libero.it
[gmx-users] Rotation Constraints - PMF battistia at libero.it
R: Re: [gmx-users] Rotation Constraints - PMF + rerun battistia at libero.it
R: Re: [gmx-users] Rotation Constraints - PMF + rerun battistia at libero.it
R: Re: [gmx-users] Rotation Constraints - PMF - external potential battistia at libero.it
R: Re: [gmx-users] Rotation Constraints - PMF - external potential battistia at libero.it
[gmx-users] g_cluster maggin
[gmx-users] Re: g_cluster maggin
[gmx-users] convert gromacs formats and xyz maggin
[gmx-users] DCD can not open file 'md_0_1.xtc' for reading maggin
[gmx-users] Re: DCD can not open file 'md_0_1.xtc' for reading maggin
[gmx-users] Re: DCD can not open file 'md_0_1.xtc' for reading maggin
[gmx-users] .n2t file format afsaneh maleki
[gmx-users] Generate topology afsaneh maleki
[gmx-users] Generate topology afsaneh maleki
[gmx-users] Generate topology -2 afsaneh maleki
[gmx-users] Generate topology afsaneh maleki
[gmx-users] atomtypes in .n2t afsaneh maleki
[gmx-users] Persistence length of whole DNA molecule mohan maruthi
[gmx-users] Net charge in implicit solvent simulations saber naderi
[gmx-users] Covariance file format Ankita naithani
[gmx-users] Re: Covariance file format Ankita naithani
[gmx-users] Re: Covariance file format Ankita naithani
[gmx-users] Re: Covariance file format Ankita naithani
[gmx-users] How to calculate enthalpy pooja_gupta at nccs.res.in
[gmx-users] How to calculate enthalpy pooja_gupta at nccs.res.in
[gmx-users] entropy calculation pooja_gupta at nccs.res.in
[gmx-users] entropy calculation pooja_gupta at nccs.res.in
[gmx-users] entropy calculation pooja_gupta at nccs.res.in
[gmx-users] entropy calculation pooja_gupta at nccs.res.in
[gmx-users] entropy calculation pooja_gupta at nccs.res.in
[gmx-users] extraction of PDB from clusters.pdb pooja_gupta at nccs.res.in
[gmx-users] entropy calculation pooja_gupta at nccs.res.in
[gmx-users] entropy calculation pooja_gupta at nccs.res.in
[gmx-users] entropy calculation pooja_gupta at nccs.res.in
[gmx-users] Re: problem in g_membed pavithrakb
[gmx-users] Simulating a semi-membrane protein pavithrakb
[gmx-users] Re: Simulating a semi-membrane protein pavithrakb
[gmx-users] Re: Simulating a semi-membrane protein pavithrakb
[gmx-users] Re: Simulating a semi-membrane protein pavithrakb
[gmx-users] Re: Simulating a semi-membrane protein pavithrakb
[gmx-users] Re: problem in g_membed pavithrakb
[gmx-users] Re: problem in g_membed pavithrakb
[gmx-users] Re: problem in g_membed pavithrakb
[gmx-users] Re: problem in g_membed pavithrakb
[gmx-users] how to remove some molecules niaz poorgholami
[gmx-users] how to remove some molecules niaz poorgholami
[gmx-users] how to make a rigid entity niaz poorgholami
[gmx-users] defining impropers necessary? gromacs query
[gmx-users] defining impropers necessary? gromacs query
[gmx-users] defining impropers necessary? gromacs query
[gmx-users] defining impropers necessary? gromacs query
[gmx-users] filling missing param values gromacs query
[gmx-users] filling missing param values gromacs query
[gmx-users] filling missing param values gromacs query
[gmx-users] coupling to center of mass sreelakshmi ramesh
[gmx-users] acidic pH fatemeh ramezani
[gmx-users] AMINOACIDS fatemeh ramezani
Fw: [gmx-users] AMINOACIDS fatemeh ramezani
[gmx-users] aminoacids protonation in different ph fatemeh ramezani
Aw: [gmx-users] Umbrella sampling- force vs time plots lloyd riggs
Aw: [gmx-users] Figures of PCA analysis lloyd riggs
Aw: Re: [gmx-users] How to calculate enthalpy lloyd riggs
Aw: Re: [gmx-users] defining impropers necessary? lloyd riggs
Aw: Re: [gmx-users] How to calculate enthalpy lloyd riggs
Aw: [gmx-users] Calculate interaction energy dynamically lloyd riggs
Aw: [gmx-users] unable to equilibrate pressure in npt lloyd riggs
Aw: [gmx-users] Free Energy Simulations in Parallel lloyd riggs
Aw: [gmx-users] constant force pulling lloyd riggs
Aw: [gmx-users] constant force pulling lloyd riggs
Aw: [gmx-users] Umbrella Sampling lloyd riggs
Aw: Re: [gmx-users] Umbrella Sampling lloyd riggs
[gmx-users] Umbrella sampling- force vs time plots rookie417
Aw: [gmx-users] Umbrella sampling- force vs time plots rookie417
[gmx-users] Persistence length calculation using g_polystat Mohan maruthi sena
[gmx-users] Persistence length calculation using g_polystat Mohan maruthi sena
[gmx-users] Persistence length of whole DNA molecule Mohan maruthi sena
[gmx-users] g_hbond for trajectory without having box information bipin singh
[gmx-users] g_hbond for trajectory without having box information bipin singh
[gmx-users] g_hbond for trajectory without having box information bipin singh
[gmx-users] g_hbond for trajectory without having box information bipin singh
[gmx-users] Getting a .tpr file for C-alpha atoms from an all atom .tpr file bipin singh
[gmx-users] Getting a .tpr file for C-alpha atoms from an all atom .tpr file bipin singh
[gmx-users] Regarding gromos method in g_cluster bipin singh
[gmx-users] Regarding gromos method in g_cluster bipin singh
[gmx-users] Regarding gromos method in g_cluster bipin singh
[gmx-users] Which/What is the adequate overlap using g_BAR mike.nemec at stud.uni-due.de
[gmx-users] GROMACS benchmarks (d.dppc, d.lzm, etc.) with V4.6.1 tuccillo
[gmx-users] How to compile Cygwin 4.6.3 for Windows using Cygwin bhf70 at udsu.ru
[gmx-users] How to compile Cygwin 4.6.3 for Windows using Cygwin bhf70 at udsu.ru
[gmx-users] the principle of pulling wanghua
[gmx-users] How to calculate the potential energy of a molecule in a fixed conformation. xiao
[gmx-users] How to calculate the potential energy of a molecule in a fixed conformation. xiao
[gmx-users] Figures of PCA analysis Ahmet yıldırım
[gmx-users] extreme projections Ahmet yıldırım
[gmx-users] Figures of PCA analysis Ahmet yıldırım
[gmx-users] Re: extreme projections Ahmet yıldırım
[gmx-users] QMMM number of thread SEMRAN İPEK
[gmx-users] QMMM number of thread SEMRAN İPEK
[gmx-users] the principle of pulling 戏梦
[gmx-users] In g_dos, how to calculate the DoS of a certain group in system? 执念

Last message date: Wed Jul 31 23:20:47 CEST 2013
Archived on: Thu Nov 14 12:14:36 CET 2013

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