August 2010 Archives by author

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Starting: Sun Aug 1 01:04:32 CEST 2010
Ending: Tue Aug 31 23:42:17 CEST 2010
Messages: 783

[gmx-users] How to center molecules in the box with trjconj ? ABEL Stephane 175950
[gmx-users] How to center molecules in the box with trjconv ? ABEL Stephane 175950
[gmx-users] Query: regarding how to include crystal water of pdb file as TIP4P water molecule Mark Abraham
[gmx-users] md-vv and md-vv-avek with velocity-rescaling thermostat Mark Abraham
[gmx-users] REMD and T autocorrelation Mark Abraham
[gmx-users] Required Mark Abraham
[gmx-users] Can I make make_ndx interactive? Mark Abraham
[gmx-users] Problem in Replica Exchange Mark Abraham
[gmx-users] Precision in trajectory file Mark Abraham
[gmx-users] tests for gmx 4.5 Mark Abraham
[gmx-users] Large output files and limited disk space. How do I handle them? Mark Abraham
[gmx-users] A bug in gromacs tool 4.5 Mark Abraham
[gmx-users] Double Precision Gromacs 4.5 beta 2 on Intel Xeon "Woodcrest" Mark Abraham
[gmx-users] Mix two solvents Mark Abraham
[gmx-users] Gromacs-4 benchmarking Mark Abraham
[gmx-users] New beta release: 4.5-beta3 Mark Abraham
[gmx-users] dimer simulation Mark Abraham
[gmx-users] Error while trying free energy calculation Mark Abraham
[gmx-users] gromacs-4.5-beta2 implicit solvent lincs errors Mark Abraham
[gmx-users] New beta release: 4.5-beta3 Mark Abraham
[gmx-users] need help Mark Abraham
[gmx-users] Question regarding tpr files and rmsd Mark Abraham
[gmx-users] Restarting the job Mark Abraham
[gmx-users] Re: gmx-users Digest, Vol 76, Issue 53 Mark Abraham
[gmx-users] editconf Mark Abraham
[gmx-users] Parallel mdrun not working on gentoo linux Mark Abraham
[gmx-users] Parallel mdrun not working on gentoo linux Mark Abraham
[gmx-users] Running MD on a dimeric protein Mark Abraham
[gmx-users] NaCl Mark Abraham
[gmx-users] Essential Dynamics Mark Abraham
[gmx-users] about erron when configuring Moapc inerface version for gromacs Mark Abraham
[gmx-users] dihedraltypes funct 4 and 9 in gmx 4.5 amber ff Mark Abraham
[gmx-users] installation problem of gromacs binary Mark Abraham
[gmx-users] Calculate observed "Acceptance Ratio" from REMD simulation Mark Abraham
[gmx-users] Charmm to Gromacs: Polyols force field [Justin] Mark Abraham
[gmx-users] Charmm to Gromacs: Polyols force field [Mark] Mark Abraham
[gmx-users] Does anyone know how to get the file charmm_gromacs.tar.gz? Mark Abraham
[gmx-users] help with git Mark Abraham
[gmx-users] VDW radii of Br and K+ Mark Abraham
[gmx-users] Lysozyme benchmarking for gromacs-4,0.5 Mark Abraham
[gmx-users] Installating GROMACS with MPI Mark Abraham
[gmx-users] How to tell if the molecule is correctly reduced? Mark Abraham
[gmx-users] Fatal error:There is no domain decomposition for 8 nodes that is compatible with the given box and a minimum cell size of 6.62125 nm Mark Abraham
[gmx-users] How to calculate the distances Mark Abraham
[gmx-users] Energy minimization by keeping heavy atom fixed Mark Abraham
[gmx-users] initial velocities analysis Mark Abraham
[gmx-users] RE: Molecule out of pbc box Mark Abraham
[gmx-users] Dipeptide generation problem [Justin] Mark Abraham
[gmx-users] making index file Mark Abraham
[gmx-users] Saving velocities Mark Abraham
[gmx-users] Attempting to scale gromacs mdrun_mpi Mark Abraham
[gmx-users] using gromacs for peptpoids Mark Abraham
[gmx-users] energy unit Mark Abraham
[gmx-users] LJ potential Mark Abraham
[gmx-users] Internal Density Mark Abraham
[gmx-users] contact residues Mark Abraham
[gmx-users] Re: NPT simulation Mark Abraham
[gmx-users] LJ potential Mark Abraham
[gmx-users] g_hbond Mark Abraham
[gmx-users] Post processing in Gromacs code Mark Abraham
[gmx-users] Fatal error when using do_dssp Mark Abraham
[gmx-users] Re: gmx 4.5 issue with grompp Alan
[gmx-users] pdb atom nomenclature in gmx rtp files Alan
[gmx-users] gromacs from git, using cmake, where's gsl option? Alan
[gmx-users] gromacs from git failed with cmake on Mac SL and fftw from Fink Alan
[gmx-users] broken links Alan
[gmx-users] Re: broken links Alan
[gmx-users] Re: gromacs from git failed with cmake on Mac SL and fftw from Fink Alan
[gmx-users] gromacs from git source and openmm failed Alan
[gmx-users] Re: gromacs from git source and openmm failed Alan
[gmx-users] dihedraltypes funct 4 and 9 in gmx 4.5 amber ff Alan
[gmx-users] help to parse edr file using xdrlib in python Alan
[gmx-users] Re: dihedraltypes funct 4 and 9 in gmx 4.5 amber Alan
[gmx-users] Re: dihedraltypes funct 4 and 9 in gmx 4.5 amber Alan
[gmx-users] Re: dihedraltypes funct 4 and 9 in gmx 4.5 amber Alan
[gmx-users] issue with pdb2gmx 4.5 and HISE oplsaa Alan
[gmx-users] gmx 4.5 and openmm on Mac, still not compiling Alan
[gmx-users] help with git Alan
[gmx-users] help with git Alan
[gmx-users] help with git Alan
[gmx-users] issue with pdb2gmx 4.5 and HISE oplsaa Alan
[gmx-users] help with git Alan
[gmx-users] pdb2gmx e82fc gmx 4.5 is failing with DNA now Alan
[gmx-users] pdb2gmx e82fc gmx 4.5 is failing with DNA now Alan
[gmx-users] pdb2gmx e82fc gmx 4.5 is failing with DNA now Alan
[gmx-users] pdb2gmx e82fc gmx 4.5 is failing with DNA now Alan
[gmx-users] pdb2gmx e82fc gmx 4.5 is failing with DNA now Alan
[gmx-users] pdb2gmx e82fc gmx 4.5 is failing with DNA now Alan
R: [gmx-users] Conformational sampling Spitaleri Andrea
[gmx-users] GROMACS-4.5-beta1 is out! Rossen Apostolov
[gmx-users] new beta release - gromacs-4.5-beta2 Rossen Apostolov
[gmx-users] What version of cmake is required to compile v4.5b2 for GPUs? Rossen Apostolov
[gmx-users] compiling GPU 4.5b2, CUDA_INCLUDE_DIRECTORIES function is undefined Rossen Apostolov
[gmx-users] gmx 4.5 configure options confusing Rossen Apostolov
[gmx-users] tests for gmx 4.5 Rossen Apostolov
[gmx-users] tests for gmx 4.5 Rossen Apostolov
[gmx-users] compiling GPU 4.5b2, CUDA_INCLUDE_DIRECTORIES function is undefined Rossen Apostolov
[gmx-users] Test Rossen Apostolov
[gmx-users] tests for gmx 4.5 Rossen Apostolov
[gmx-users] compiling GPU 4.5b2, CUDA_INCLUDE_DIRECTORIES function is undefined Rossen Apostolov
[gmx-users] double precision pdb2gmx - 4.5beta2 - segmentation fault - icc compiler (gcc is fine) Rossen Apostolov
[gmx-users] Gromacs-4 benchmarking Rossen Apostolov
[gmx-users] Double Precision Gromacs 4.5 beta 2 on Intel Xeon "Woodcrest" Rossen Apostolov
[gmx-users] New beta release: 4.5-beta3 Rossen Apostolov
[gmx-users] GMXRC missing Rossen Apostolov
[gmx-users] GMXRC missing Rossen Apostolov
[gmx-users] New beta release: 4.5-beta3 Rossen Apostolov
[gmx-users] broken links Rossen Apostolov
[gmx-users] gromacs from git source and openmm failed Rossen Apostolov
[gmx-users] Gromacs 4.5-beta2 forcefield troubles with the GPU version Rossen Apostolov
[gmx-users] Re: gromacs from git source and openmm failed Rossen Apostolov
[gmx-users] gmx-developers mailing list search Rossen Apostolov
[gmx-users] Re: dihedraltypes funct 4 and 9 in gmx 4.5 amber Rossen Apostolov
[gmx-users] gmx 4.5 and openmm on Mac, still not compiling Rossen Apostolov
[gmx-users] The last beta release: Gromacs-4.5-beta4 Rossen Apostolov
[gmx-users] Problems with GPU-Version and implicit water models Rossen Apostolov
[gmx-users] Problem with removing COM translation Alexandre Suman de Araujo
[gmx-users] Problem with removing COM translation Alexandre Suman de Araujo
[gmx-users] Problem in pullx file Aswathy
[gmx-users] Problem in pullx file Aswathy
[gmx-users] Problem in pullx file Aswathy
[gmx-users] Electrostatic interaction Vs Z axis Aswathy
[gmx-users] need help Anamika Awasthi
[gmx-users] trying to install gromacs on linux single processor Anamika Awasthi
[gmx-users] Required Jafar Azamat
[gmx-users] RDF Jafar Azamat
[gmx-users] Requreid for RDF Jafar Azamat
[gmx-users] RDF Jafar Azamat
[gmx-users] Trajectory protonation and inter proton distance calculation Johannes Beck
[gmx-users] Gromacs 4.5-beta2 forcefield troubles Karel Berka
[gmx-users] Error when compiled with fortran compiler in double precision Bert
[gmx-users] Does anyone know how to get the file charmm_gromacs.tar.gz? Pär Bjelkmar
[gmx-users] CHARMM lipids Pär Bjelkmar
[gmx-users] abnormal stop of job Elton Carvalho
[gmx-users] abnormal stop of job Elton Carvalho
[gmx-users] tpi segmentation fault Javier Cerezo
[gmx-users] tpi segmentation fault Javier Cerezo
[gmx-users] Re: fudgeLJ and fudgeQQ setting in the *.itp file Vitaly Chaban
[gmx-users] Re: compressing the system Vitaly Chaban
[gmx-users] Re: compressing the system Vitaly Chaban
[gmx-users] Re: Minimization before NMA Vitaly Chaban
[gmx-users] Re: dimer simulation Vitaly Chaban
[gmx-users] Re: coordination number Vitaly Chaban
[gmx-users] ener.edr Vitaly Chaban
[gmx-users] RE: ener.edr Vitaly Chaban
[gmx-users] ener.edr & -[no]aver Vitaly Chaban
[gmx-users] Re: NaCl Vitaly Chaban
[gmx-users] Re: about error when configuring Moapc inerface version for gromacs Vitaly Chaban
[gmx-users] Re: NaCl Vitaly Chaban
[gmx-users] Re: Software to generate polymer coordinates Vitaly Chaban
[gmx-users] Re: Molecular dynamcis simualtion regarding Vitaly Chaban
[gmx-users] Re: making index file Vitaly Chaban
[gmx-users] Re: NPT simulation Vitaly Chaban
[gmx-users] Re: NPT simulation Vitaly Chaban
[gmx-users] FTP Server not working? Mark Cheeseman
[gmx-users] editconf Chandan Choudhury
[gmx-users] new beta release - gromacs-4.5-beta2 Elio Cino
[gmx-users] new beta release - gromacs-4.5-beta2 Elio Cino
[gmx-users] new beta release - gromacs-4.5-beta2 Elio Cino
[gmx-users] gromacs-4.5-beta2 implicit solvent lincs errors Elio Cino
[gmx-users] Tabulated potentials and performance João M. Damas
[gmx-users] frezzing a bond : NPT and NVT simulations Nilesh Dhumal
[gmx-users] frezzing a bond : NPT and NVT simulations Nilesh Dhumal
[gmx-users] frezzing a bond : NPT and NVT simulations Nilesh Dhumal
[gmx-users] frezzing a bond : NPT and NVT simulations Nilesh Dhumal
[gmx-users] mdrun : error Nilesh Dhumal
[gmx-users] coordination number Nilesh Dhumal
[gmx-users] residue name changes "SOL" to "HOH" Nilesh Dhumal
[gmx-users] g_hbond Nilesh Dhumal
[gmx-users] g_hbond Nilesh Dhumal
[gmx-users] Metallic boundary conditions Florian Dommert
[gmx-users] LJ potential Florian Dommert
[gmx-users] initial velocities analysis Dmitri Dubov
[gmx-users] Different hexane/water surface tensions for different ensembles (NVT and NAɣT) Ozge Engin
[gmx-users] Multiple nrexcl commands in GROMACS WJ Evans
[gmx-users] Charmm to Gromacs: Polyols force field Eudes Fileti
[gmx-users] Charmm to Gromacs: Polyols force field [Justin] Eudes Fileti
[gmx-users] Charmm to Gromacs: Polyols force field [Justin] Eudes Fileti
[gmx-users] Charmm to Gromacs: Polyols force field [Mark] Eudes Fileti
[gmx-users] Charmm to Gromacs: Polyols force field [Mark, Justin] Eudes Fileti
[gmx-users] Dipeptide generation problem Eudes Fileti
[gmx-users] Dipeptide generation problem [Justin] Eudes Fileti
[gmx-users] Dipeptide generation problem [Justin, Mark, Osmair] Eudes Fileti
[gmx-users] Is there a way to calculate the hydrodynamic radius using GROMACS? Ran Friedman
[gmx-users] RE: Targeted MD Ran Friedman
[gmx-users] Check V for NVT‏ Rama G
Re: [gmx-users] Check V for NVT‏ Rama G
Re: [gmx-users] Check V for NVT‏ Rama G
[gmx-users] -e -dt flags Rama G
[gmx-users] Segmentation fault at g_traj Jorge Alberto Jover Galtier
[gmx-users] Optimal number of time origins in the calculation of block-averaged time correlation functions Francisco Garcia
[gmx-users] Centre of mass removal in CGMD Anirban Ghosh
[gmx-users] Centre of mass removal in CGMD Anirban Ghosh
[gmx-users] Not all bonded interactions have been properly assigned to the domain decomposition cells Anirban Ghosh
[gmx-users] Not all bonded interactions have been properly assigned to the domain decomposition cells Anirban Ghosh
[gmx-users] Reduced Units Gaurav Goel
[gmx-users] RE: log files Gaurav Goel
[gmx-users] RE: log files Gaurav Goel
[gmx-users] Speeding up simulation Gaurav Goel
[gmx-users] Speeding up simulation Gaurav Goel
[gmx-users] TI calculation in vacuum gives number which is not zero for small molecule. Berk Hess
[gmx-users] v4.5b2 error specifically on 16 cores with npme 6 Berk Hess
[gmx-users] Precision in trajectory file Berk Hess
[gmx-users] Precision in trajectory file Berk Hess
[gmx-users] md-vv and md-vv-avek with velocity-rescaling thermostat Berk Hess
[gmx-users] v4.5b2 error specifically on 16 cores with npme 6 Berk Hess
[gmx-users] Precision in trajectory file Berk Hess
[gmx-users] hyperthreading Berk Hess
[gmx-users] hyperthreading Berk Hess
[gmx-users] Replica Exchange problem in gmx-4.5 beta3 Berk Hess
[gmx-users] Units of k1 in the pulling code Berk Hess
[gmx-users] ener.edr Berk Hess
[gmx-users] RE: ener.edr Berk Hess
[gmx-users] tpi segmentation fault Berk Hess
[gmx-users] dihedraltypes funct 4 and 9 in gmx 4.5 amber ff Berk Hess
[gmx-users] Re: dihedraltypes funct 4 and 9 in gmx 4.5 amber Berk Hess
[gmx-users] Is there a way to calculate the hydrodynamic radius using GROMACS? Berk Hess
[gmx-users] Re: dihedraltypes funct 4 and 9 in gmx 4.5 amber Berk Hess
[gmx-users] wrong string length 0 for string buf Berk Hess
[gmx-users] issue with pdb2gmx 4.5 and HISE oplsaa Berk Hess
[gmx-users] Software inconsistency error: update_coords called for velocity without VV integrator Berk Hess
[gmx-users] pdb2gmx e82fc gmx 4.5 is failing with DNA now Berk Hess
[gmx-users] Incorrect C-terminal in peptide starting with GLY Berk Hess
[gmx-users] pdb2gmx e82fc gmx 4.5 is failing with DNA now Berk Hess
[gmx-users] pdb2gmx e82fc gmx 4.5 is failing with DNA now Berk Hess
[gmx-users] pdb2gmx e82fc gmx 4.5 is failing with DNA now Berk Hess
[gmx-users] pdb2gmx e82fc gmx 4.5 is failing with DNA now Berk Hess
[gmx-users] pdb2gmx e82fc gmx 4.5 is failing with DNA now Berk Hess
[gmx-users] pdb2gmx e82fc gmx 4.5 is failing with DNA now Berk Hess
[gmx-users] pdb2gmx e82fc gmx 4.5 is failing with DNA now Berk Hess
[gmx-users] mdatoms->massA pointer dereferencing Berk Hess
[gmx-users] Distance from heavy atom to Methyl Vsite Berk Hess
[gmx-users] A bug in gromacs tool 4.5 Xiaohu Hu
[gmx-users] Can I make make_ndx interactive? Jochen Hub
[gmx-users] editying top file after solvation jojo J
[gmx-users] making index file jojo J
[gmx-users] Problem in Replica Exchange Nimesh Jain
[gmx-users] Problem in Replica Exchange Nimesh Jain
[gmx-users] Problem in Replica Exchange Nimesh Jain
[gmx-users] Problem in Replica Exchange Nimesh Jain
[gmx-users] RE: log files Nimesh Jain
[gmx-users] RE: log files Nimesh Jain
[gmx-users] RE: Targeted MD Nimesh Jain
[gmx-users] RE: Molecule out of pbc box Nimesh Jain
[gmx-users] g_covar Carla Jamous
[gmx-users] Lipid parameters for GROMOS96 force fields Deniz KARASU
[gmx-users] deneme Deniz KARASU
[gmx-users] Best forcefield for DMPC - Protein system Deniz KARASU
[gmx-users] Best forcefield for DMPC - Protein system Deniz KARASU
[gmx-users] TI calculation in vacuum gives number which is not zero for small molecule. Itamar Kass
[gmx-users] Question regarding tpr files and rmsd Bernhard Knapp
[gmx-users] lipid-drug simulation question Krapnik
[gmx-users] Incorrect C-terminal in peptide starting with GLY Krzysztof Kuczera
[gmx-users] Incorrect C-terminal in peptide starting with GLY Krzysztof Kuczera
[gmx-users] Protonate error Sarath Kumar
[gmx-users] help with git Carsten Kutzner
[gmx-users] Re: dimer simulation #ZHAO LINA#
[gmx-users] the mdrun choked or maybe braked. #ZHAO LINA#
[gmx-users] the mdrun choked or maybe braked. #ZHAO LINA#
[gmx-users] How to calculate the distances #ZHAO LINA#
[gmx-users] How to calculate the distances #ZHAO LINA#
[gmx-users] g_covar #ZHAO LINA#
[gmx-users] new beta release - gromacs-4.5-beta2 Per Larsson
[gmx-users] cutoff for implicit solvent in gromacs4.5 Per Larsson
[gmx-users] GB Parameters Per Larsson
[gmx-users] GB Parameters Per Larsson
[gmx-users] GB Parameters Per Larsson
[gmx-users] New beta release: 4.5-beta3 Jussi Lehtola
[gmx-users] New beta release: 4.5-beta3 Jussi Lehtola
[gmx-users] trying to install gromacs on linux single processor Jussi Lehtola
[gmx-users] Check V for NVT‏ Jussi Lehtola
[gmx-users] grompp error-box vectors Justin A. Lemkul
[gmx-users] Install error for gmx-4.5_beta1 Justin A. Lemkul
[gmx-users] Another install error: gmx-4.5 beta1 Justin A. Lemkul
[gmx-users] Another install error: gmx-4.5 beta1 Justin A. Lemkul
[gmx-users] compressing the system Justin A. Lemkul
[gmx-users] protein broken Justin A. Lemkul
[gmx-users] Problem in Replica Exchange Justin A. Lemkul
[gmx-users] new beta release - gromacs-4.5-beta2 Justin A. Lemkul
[gmx-users] Problem in pullx file Justin A. Lemkul
[gmx-users] Intermolecular RDF in DPPC Justin A. Lemkul
[gmx-users] Force field parameters for the heme in ff53a6 Justin A. Lemkul
[gmx-users] Re: Resilin Project Justin A. Lemkul
[gmx-users] frezzing a bond : NPT and NVT simulations Justin A. Lemkul
[gmx-users] frezzing a bond : NPT and NVT simulations Justin A. Lemkul
[gmx-users] frezzing a bond : NPT and NVT simulations Justin A. Lemkul
[gmx-users] frezzing a bond : NPT and NVT simulations Justin A. Lemkul
[gmx-users] Problem in pullx file Justin A. Lemkul
[gmx-users] Can gromacs automatically divided trajectory file into several parts during the simulation process? Justin A. Lemkul
[gmx-users] Re: Constraints between multiple molecules Justin A. Lemkul
[gmx-users] Problem in pullx file Justin A. Lemkul
[gmx-users] linear molecules Justin A. Lemkul
[gmx-users] abnormal stop of job Justin A. Lemkul
[gmx-users] pdb file Justin A. Lemkul
[gmx-users] Test Justin A. Lemkul
[gmx-users] Large output files and limited disk space. How do I handle them? Justin A. Lemkul
[gmx-users] Fatal Error - RMSD Calculation Justin A. Lemkul
[gmx-users] installation problem fftw3 gromacs 4.5.b2 Justin A. Lemkul
[gmx-users] Conformational sampling Justin A. Lemkul
[gmx-users] Conformational sampling Justin A. Lemkul
[gmx-users] Conformational sampling Justin A. Lemkul
[gmx-users] Re: pulling simulation using implicit solvent in GROMACS Justin A. Lemkul
[gmx-users] about do_dssp Justin A. Lemkul
[gmx-users] Unsubscribe Justin A. Lemkul
[gmx-users] RE: log files Justin A. Lemkul
[gmx-users] mdrun : error Justin A. Lemkul
[gmx-users] coordination number Justin A. Lemkul
[gmx-users] Segmentation fault at g_traj Justin A. Lemkul
[gmx-users] pulling of ligand Justin A. Lemkul
[gmx-users] Re: "Re: Segmantation fault at g_traj" Justin A. Lemkul
[gmx-users] the mdrun choked or maybe braked. Justin A. Lemkul
[gmx-users] the mdrun choked or maybe braked. Justin A. Lemkul
[gmx-users] Question about g_hbond output Justin A. Lemkul
[gmx-users] editconf Justin A. Lemkul
[gmx-users] Check V for NVT‏ Justin A. Lemkul
[gmx-users] Check V for NVT‏ Justin A. Lemkul
[gmx-users] Check V for NVT‏ Justin A. Lemkul
[gmx-users] Check V for NVT‏ Justin A. Lemkul
[gmx-users] g_rotacf create tpr from pdb Justin A. Lemkul
[gmx-users] negative values of force Justin A. Lemkul
[gmx-users] negative values of force Justin A. Lemkul
[gmx-users] g_rotacf create tpr from pdb Justin A. Lemkul
[gmx-users] negative values of force Justin A. Lemkul
[gmx-users] g_gyrate -p => the radii of gyration about the principal axes ? Justin A. Lemkul
[gmx-users] about error when configuring mopac/gromacs Justin A. Lemkul
[gmx-users] Running MD on a dimeric protein Justin A. Lemkul
[gmx-users] Not all bonded interactions have been properly assigned to the domain decomposition cells Justin A. Lemkul
[gmx-users] NaCl Justin A. Lemkul
[gmx-users] NaCl Justin A. Lemkul
[gmx-users] Speeding up simulation Justin A. Lemkul
[gmx-users] Speeding up simulation Justin A. Lemkul
[gmx-users] reg QM/MM configuring error Justin A. Lemkul
[gmx-users] Molecular dynamcis simualtion regarding Justin A. Lemkul
[gmx-users] carbohydrate parameters in ffG53a6 Justin A. Lemkul
[gmx-users] pull code absolute reference Justin A. Lemkul
[gmx-users] Trajectory protonation and inter proton distance calculation Justin A. Lemkul
[gmx-users] Electrostatic interaction Vs Z axis Justin A. Lemkul
[gmx-users] carbohydrate parameters in ffG53a6 Justin A. Lemkul
[gmx-users] -e -dt flags Justin A. Lemkul
[gmx-users] carbohydrate parameters in ffG53a6 Justin A. Lemkul
[gmx-users] Trajectory protonation and inter proton distance calculation Justin A. Lemkul
[gmx-users] How to center molecules in the box with trjconj ? Justin A. Lemkul
[gmx-users] intersting problem Justin A. Lemkul
[gmx-users] How to do Energy minimization and MD of protein-new ligand complex Justin A. Lemkul
[gmx-users] editying top file after solvation Justin A. Lemkul
[gmx-users] Charmm to Gromacs: Polyols force field Justin A. Lemkul
[gmx-users] PMF Justin A. Lemkul
[gmx-users] Charmm to Gromacs: Polyols force field [Justin] Justin A. Lemkul
[gmx-users] g_hbond Justin A. Lemkul
[gmx-users] g_dist issue( Out put file) Justin A. Lemkul
[gmx-users] g_dist issue( Out put file) Justin A. Lemkul
[gmx-users] g_dist issue( Out put file) Justin A. Lemkul
[gmx-users] pbc atom Justin A. Lemkul
[gmx-users] pbc atom Justin A. Lemkul
[gmx-users] pbc atom Justin A. Lemkul
[gmx-users] pbc atom Justin A. Lemkul
[gmx-users] pbc atom Justin A. Lemkul
[gmx-users] pbc atom Justin A. Lemkul
[gmx-users] pbc atom Justin A. Lemkul
[gmx-users] pbc atom Justin A. Lemkul
[gmx-users] pbc atom Justin A. Lemkul
[gmx-users] pbc atom Justin A. Lemkul
[gmx-users] pbc atom Justin A. Lemkul
[gmx-users] pbc atom Justin A. Lemkul
[gmx-users] Epsilon AA, Epsilon AB, Epsilon BB Justin A. Lemkul
[gmx-users] Epsilon AA, Epsilon AB, Epsilon BB Justin A. Lemkul
[gmx-users] How to do rdf with out normalization? Justin A. Lemkul
[gmx-users] about the option pull_dim Justin A. Lemkul
[gmx-users] initial velocities analysis Justin A. Lemkul
[gmx-users] making index file Justin A. Lemkul
[gmx-users] Dipeptide generation problem Justin A. Lemkul
[gmx-users] RE: Molecule out of pbc box Justin A. Lemkul
[gmx-users] AFM Pulling Simulations Justin A. Lemkul
[gmx-users] Dipeptide generation problem [Justin, Mark, Osmair] Justin A. Lemkul
[gmx-users] g_sas => calculate the SASA for each residues ? Justin A. Lemkul
[gmx-users] How to tell if the molecule is correctly reduced? Justin A. Lemkul
[gmx-users] Help on data anaysis in g_rdf and g_dist Justin A. Lemkul
[gmx-users] Flat energy profile in g_wham Justin A. Lemkul
[gmx-users] Help on data anaysis in g_rdf and g_dist Justin A. Lemkul
[gmx-users] How to control and interpret g_density analysis more precisely? Justin A. Lemkul
[gmx-users] How to control and interpret g_density analysis more precisely? Justin A. Lemkul
[gmx-users] residue name changes "SOL" to "HOH" Justin A. Lemkul
[gmx-users] carbohydrate parameters in ffG53a6 Justin A. Lemkul
[gmx-users] Electrostatic potential Justin A. Lemkul
[gmx-users] Electrostatic potential Justin A. Lemkul
[gmx-users] Re: NPT simulation Justin A. Lemkul
[gmx-users] energy unit Justin A. Lemkul
[gmx-users] Flat energy profile in g_wham Justin A. Lemkul
[gmx-users] Re: NPT simulation Justin A. Lemkul
[gmx-users] g_covar Justin A. Lemkul
[gmx-users] Re: Re: Flat energy profile in g_wha Justin A. Lemkul
[gmx-users] VDWradii.dat Justin A. Lemkul
[gmx-users] VDWradii.dat Justin A. Lemkul
[gmx-users] g_hbond Justin A. Lemkul
[gmx-users] g_hbond Justin A. Lemkul
[gmx-users] How to do rdf with out normalization? Xiaoling Leng
[gmx-users] How to do rdf with out normalization? Xiaoling Leng
[gmx-users] GROMACS-4.5-beta1 is out! Da-Wei Li
[gmx-users] New beta release: 4.5-beta3 Da-Wei Li
[gmx-users] New beta release: 4.5-beta3 Da-Wei Li
[gmx-users] New beta release: 4.5-beta3 Da-Wei Li
[gmx-users] about the option pull_dim DeChang Li
[gmx-users] g_gyrate -p => Calculate the radii of gyration about the principal axes Chih-Ying Lin
[gmx-users] g_gyrate -p => the radii of gyration about the principal axes ? Chih-Ying Lin
[gmx-users] g_gyrate -p => the radii of gyration about the principal axes ? Chih-Ying Lin
[gmx-users] g_sas => protein interface => HALF of ( A+B-AB) ? Chih-Ying Lin
[gmx-users] dipole moment of molecule of trans and cis azobenzene ? Chih-Ying Lin
[gmx-users] dipole moment of molecule of trans and cis azobenzene ? Chih-Ying Lin
[gmx-users] g_sas => protein interface => HALF of ( A+B-AB) ? Chih-Ying Lin
[gmx-users] dipole moment of molecule of trans and cis azobenzene ? Chih-Ying Lin
[gmx-users] g_sas => calculate the SASA for each residues ? Chih-Ying Lin
[gmx-users] GPU CUDA version does not support improper dihedrals? Erik Lindahl
[gmx-users] An opportunity to test-drive Gromacs on cutting-edge Nvidia GPUs Erik Lindahl
Re: [gmx-users] Different hexane/water surface tensions for different ensembles (NVT and NAɣT) Pedro Alexandre de Araújo Gomes Lapido Loureiro
[gmx-users] pdb2gmx-4.5 treats DNA as protein (and fails) Maiki
[gmx-users] pdb2gmx-4.5 treats DNA as protein (and fails) Maiki
[gmx-users] pdb2gmx-4.5 treats DNA as protein (and fails) Maiki
[gmx-users] pdb2gmx-4.5 treats DNA as protein (and fails) Maiki
[gmx-users] Epsilon AA, Epsilon AB, Epsilon BB Rohit Malshe
[gmx-users] initial velocities analysis Anna Marabotti
[gmx-users] fudgeLJ and fudgeQQ setting in the *.itp file Amir Marcovitz
[gmx-users] g_hbond Erik Marklund
[gmx-users] deletion of some water molecules Erik Marklund
[gmx-users] GMXRC missing Ondrej Marsalek
[gmx-users] GMXRC missing Ondrej Marsalek
[gmx-users] question about how to jump into an archived discussion... Alex Matyushov
[gmx-users] How to control and interpret g_density analysis more precisely? Alex Matyushov
[gmx-users] How to control and interpret g_density analysis more precisely? Alex Matyushov
[gmx-users] Parallel mdrun not working on gentoo linux Manik Mayur
[gmx-users] Parallel mdrun not working on gentoo linux Manik Mayur
[gmx-users] Constraints between multiple molecules Michael McGovern
[gmx-users] Re: Constraints between multiple molecules Michael McGovern
[gmx-users] Does anyone know how to get the file charmm_gromacs.tar.gz? Michael McGovern
[gmx-users] umbrella histograms Gavin Melaugh
[gmx-users] force constant Gavin Melaugh
[gmx-users] umbrella histograms Gavin Melaugh
[gmx-users] umbrella histograms Gavin Melaugh
[gmx-users] umbrella histograms Gavin Melaugh
[gmx-users] umbrella histograms Gavin Melaugh
[gmx-users] umbrella histograms Gavin Melaugh
[gmx-users] umbrella histograms Gavin Melaugh
[gmx-users] sampled distances Gavin Melaugh
[gmx-users] force constants for umbrellla histograms Gavin Melaugh
[gmx-users] force constants for umbrellla histograms Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] pbc atom Gavin Melaugh
[gmx-users] hyperthreading David Mobley
[gmx-users] grompp error-box vectors Moeed
[gmx-users] compressing the system Moeed
[gmx-users] compressing the system Moeed
[gmx-users] making index file Moeed
[gmx-users] NPT simulation Moeed
[gmx-users] Re: NPT simulation Moeed
[gmx-users] energy unit Moeed
[gmx-users] Mix two solvents André Farias de Moura
[gmx-users] Problems with GPU-Version and implicit water models Christian Mücksch
[gmx-users] Epsilon AA, Epsilon AB, Epsilon BB Osmair Oliveira
[gmx-users] Dipeptide generation problem [Justin] Osmair Oliveira
[gmx-users] abnormal stop of job Samrat Pal
[gmx-users] abnormal stop of job Samrat Pal
[gmx-users] pulling simulation with implicit solvent Samrat Pal
[gmx-users] negative values of force Samrat Pal
[gmx-users] negative values of force Samrat Pal
[gmx-users] negative values of force Samrat Pal
[gmx-users] negative values of force Samrat Pal
[gmx-users] RDF Nisha Patel
[gmx-users] Centre of mass removal in CGMD XAvier Periole
[gmx-users] Centre of mass removal in CGMD XAvier Periole
[gmx-users] Running MD on a dimeric protein XAvier Periole
[gmx-users] Not all bonded interactions have been properly assigned to the domain decomposition cells XAvier Periole
[gmx-users] Not all bonded interactions have been properly assigned to the domain decomposition cells XAvier Periole
[gmx-users] "MD simulation of protein-protein complex" XAvier Periole
[gmx-users] Re: MD Simulation regarding XAvier Periole
[gmx-users] -e -dt flags XAvier Periole
[gmx-users] force constants for umbrellla histograms XAvier Periole
[gmx-users] force constants for umbrellla histograms XAvier Periole
[gmx-users] deletion of some water molecules Thomas Piggot
[gmx-users] rotational diffusion of proteins Paymon Pirzadeh
[gmx-users] g_order question Paymon Pirzadeh
[gmx-users] g_order question Paymon Pirzadeh
[gmx-users] g_order question Paymon Pirzadeh
[gmx-users] GB Parameters Elizabeth Ploetz
[gmx-users] GB Parameters Elizabeth Ploetz
[gmx-users] LJ potential Sai Pooja
[gmx-users] LJ potential Sai Pooja
[gmx-users] LJ potential Sai Pooja
[gmx-users] Tables with forcefield Sai Pooja
[gmx-users] error compiling gmx 4.5 on Mac 10.6.4 Sander Pronk
[gmx-users] tpi segmentation fault Sander Pronk
[gmx-users] please, how edr data is xdr packed? Sander Pronk
[gmx-users] What version of cmake is required to compile v4.5b2 for GPUs? Szilárd Páll
[gmx-users] What version of cmake is required to compile v4.5b2 for GPUs? Szilárd Páll
[gmx-users] abnormal stop of job Szilárd Páll
[gmx-users] new beta release - gromacs-4.5-beta2 Szilárd Páll
[gmx-users] FTP Server not working? Szilárd Páll
[gmx-users] Precision in trajectory file Baofu Qiao
[gmx-users] carbohydrate parameters in ffG53a6 Rasoul
[gmx-users] carbohydrate parameters in ffG53a6 Rasoul
[gmx-users] carbohydrate parameters in ffG53a6 Rasoul
[gmx-users] Charmm to Gromacs: Polyols force field [Justin] Bruce D. Ray
[gmx-users] Force field parameters for the heme in ff53a6 Arthur Roberts
[gmx-users] Is there a way to calculate the hydrodynamic radius using GROMACS? Arthur Roberts
[gmx-users] Epsilon AA, Epsilon AB, Epsilon BB KS Rotondi
[gmx-users] Surface tension coupling Mehmet Sayar
[gmx-users] Re: Constraints between multiple molecules Thomas Schlesier
[gmx-users] Install error for gmx-4.5_beta1 Roland Schulz
[gmx-users] Another install error: gmx-4.5 beta1 Roland Schulz
[gmx-users] Another install error: gmx-4.5 beta1 Roland Schulz
[gmx-users] gmx 4.5 issue with grompp Roland Schulz
[gmx-users] Another install error: gmx-4.5 beta1 Roland Schulz
[gmx-users] v4.5b2 error specifically on 16 cores with npme 6 Roland Schulz
[gmx-users] GROMACS-4.5-beta1 is out! Roland Schulz
[gmx-users] Double Precision Gromacs 4.5 beta 2 on Intel Xeon "Woodcrest" Roland Schulz
[gmx-users] New beta release: 4.5-beta3 Roland Schulz
[gmx-users] Attempting to scale gromacs mdrun_mpi Roland Schulz
[gmx-users] help with git Roland Schulz
[gmx-users] How to tell if the molecule is correctly reduced? Roland Schulz
[gmx-users] Fatal error:There is no domain decomposition for 8 nodes that is compatible with the given box and a minimum cell size of 6.62125 nm Roland Schulz
[gmx-users] Distance from heavy atom to Methyl Vsite Roland Schulz
[gmx-users] Precision in trajectory file Inon Sharony
[gmx-users] Precision in trajectory file Inon Sharony
[gmx-users] mdatoms->massA pointer dereferencing Inon Sharony
[gmx-users] Wrong charge group assinment: pdb2gmx of 4.5 beta3 Chiba Shuntaro
[gmx-users] please, how edr data is xdr packed? Alan Wilter Sousa da Silva
[gmx-users] Fwd: Question David van der Spoel
[gmx-users] Problem in Replica Exchange David van der Spoel
[gmx-users] Problem in Replica Exchange David van der Spoel
[gmx-users] RDF David van der Spoel
[gmx-users] new beta release - gromacs-4.5-beta2 David van der Spoel
[gmx-users] Test David van der Spoel
[gmx-users] Hi David van der Spoel
[gmx-users] Another test David van der Spoel
[gmx-users] RDF David van der Spoel
[gmx-users] Protonate error David van der Spoel
[gmx-users] g_gyrate -p => the radii of gyration about the principal axes ? David van der Spoel
[gmx-users] pdb2gmx-4.5 treats DNA as protein (and fails) David van der Spoel
[gmx-users] pdb2gmx-4.5 treats DNA as protein (and fails) David van der Spoel
[gmx-users] g_gyrate -p => the radii of gyration about the principal axes ? David van der Spoel
[gmx-users] installation problem of gromacs binary David van der Spoel
[gmx-users] Calculate observed "Acceptance Ratio" from REMD simulation David van der Spoel
[gmx-users] please, how edr data is xdr packed? David van der Spoel
[gmx-users] Does anyone know how to get the file charmm_gromacs.tar.gz? David van der Spoel
[gmx-users] GB Parameters David van der Spoel
[gmx-users] Epsilon AA, Epsilon AB, Epsilon BB David van der Spoel
[gmx-users] VDW radii of Br and K+ David van der Spoel
[gmx-users] dipole moment of molecule of trans and cis azobenzene ? David van der Spoel
[gmx-users] g_sas => protein interface => HALF of ( A+B-AB) ? David van der Spoel
[gmx-users] drude oscillator with thole polarization David van der Spoel
[gmx-users] VDWradii.dat David van der Spoel
[gmx-users] Multiple nrexcl commands in GROMACS David van der Spoel
[gmx-users] g_order question David van der Spoel
[gmx-users] g_order question David van der Spoel
[gmx-users] g_order question David van der Spoel
[gmx-users] AFM Pulling Simulations Natalie Stephenson
[gmx-users] AFM Pulling Simulations Natalie Stephenson
[gmx-users] Inconsistent charges in OPLS-AA residues ASPH and GLUH Oliver Stueker
[gmx-users] Different impacts in the pressure Mikhail Stukan
[gmx-users] Units of k1 in the pulling code XUEMING TANG
[gmx-users] Genbox to generate box with isolated molecules... Tandia, Adama
[gmx-users] Query: regarding how to include crystal water of pdb file as TIP4P water molecule Shay Teaching
[gmx-users] installation problem fftw3 gromacs 4.5.b2 Alpay Temiz
[gmx-users] installation problem fftw3 gromacs 4.5.b2 Alpay Temiz
[gmx-users] pdb2gmx error Alpay Temiz
[gmx-users] carbohydrate parameters in ffG53a6 Jianhui Tian
[gmx-users] carbohydrate parameters in ffG53a6 Jianhui Tian
[gmx-users] carbohydrate parameters in ffG53a6 Jianhui Tian
[gmx-users] dihedral function type 9 in rtp file Jianhui Tian
[gmx-users] dihedral function type 9 in rtp file Jianhui Tian
[gmx-users] CHARMM c36 to Gromacs Jianhui Tian
[gmx-users] How to tell if the molecule is correctly reduced? Rabab Toubar
[gmx-users] How to tell if the molecule is correctly reduced? Rabab Toubar
[gmx-users] pdb file Lucio Ricardo Montero Valenzuela
[gmx-users] OPLS parameter for heme Shabana Vohra
[gmx-users] Large output files and limited disk space. How do I handle them? NG HUI WEN
[gmx-users] RE: Large output files and limited disk space. How do I handle them? NG HUI WEN
[gmx-users] Attempting to scale gromacs mdrun_mpi NG HUI WEN
[gmx-users] Attempting to scale gromacs mdrun_mpi NG HUI WEN
[gmx-users] Question about g_hbond output Jinyao Wang
[gmx-users] pdb file Dallas Warren
[gmx-users] Software to generate polymer coordinates Dallas Warren
[gmx-users] g_analyze Dallas Warren
[gmx-users] dihedral function type 9 in rtp file Dallas Warren
[gmx-users] g_rms question Tsjerk Wassenaar
[gmx-users] essential dynamics Tsjerk Wassenaar
[gmx-users] pbc atom Tsjerk Wassenaar
[gmx-users] minima Tsjerk Wassenaar
[gmx-users] g_sas => protein interface => HALF of ( A+B-AB) ? Tsjerk Wassenaar
[gmx-users] Please solve this Tsjerk Wassenaar
[gmx-users] 3D solvent density distribution Matthew Watkins
[gmx-users] Unsubscribe Peter Wilczynski
[gmx-users] Can I make make_ndx interactive? Jennifer Williams
[gmx-users] Re: Can I make make_ndx interactive? Jennifer Williams
[gmx-users] pbc in one direction only for analysis? Jennifer Williams
[gmx-users] Replica Exchange problem in gmx-4.5 beta3 Changwon Yang
[gmx-users] Re: gmx-users Digest, Vol 76, Issue 53 Changwon Yang
[gmx-users] cutoff for implicit solvent in gromacs4.5 BIN ZHANG
[gmx-users] Re: cutoff for implicit solvent in gromacs4.5 BIN ZHANG
[gmx-users] editconf abdullah ahmed
[gmx-users] Internal Density abdullah ahmed
[gmx-users] using gromacs for peptpoids nur avneet
[gmx-users] Mix two solvents ilona.baldus at bioquant.uni-heidelberg.de
[gmx-users] pull code absolute reference bv07ay
[gmx-users] drude oscillator with thole polarization kyu at chem.wisc.edu
[gmx-users] Restarting the job sonali dhindwal
[gmx-users] Restarting the job sonali dhindwal
[gmx-users] water mediated hydrogen bond babu gokul
[gmx-users] water mediated hydrogen bond babu gokul
[gmx-users] about do_dssp babu gokul
[gmx-users] g_sorient babu gokul
[gmx-users] intersting problem babu gokul
[gmx-users] phase shifts during dihedral fitting maria goranovic
[gmx-users] Re: phase shifts during dihedral fitting maria goranovic
[gmx-users] Re: mdrun_hole (zhongjin) mwolf at gwdg.de
[gmx-users] Hi pojeda at icp.uni-stuttgart.de
[gmx-users] Reduced Units pojeda at icp.uni-stuttgart.de
[gmx-users] Metallic boundary conditions pojeda at icp.uni-stuttgart.de
[gmx-users] Metallic boundary conditions pojeda at icp.uni-stuttgart.de
[gmx-users] Installating GROMACS with MPI pojeda at icp.uni-stuttgart.de
[gmx-users] Saving velocities pojeda at icp.uni-stuttgart.de
[gmx-users] dimer simulation sanjay23 at iitb.ac.in
[gmx-users] protein broken ithu
[gmx-users] Electrostatic potential ithu
[gmx-users] Electrostatic potential ithu
[gmx-users] pdb file leila karami
[gmx-users] wrong string length 0 for string buf leila karami
[gmx-users] deletion of some water molecules leila karami
[gmx-users] deletion of some water molecules leila karami
[gmx-users] REMD and T autocorrelation elena.mol at mail.com
[gmx-users] Minimization before NMA nahren manuel
[gmx-users] Re: Minimization before NMA nahren manuel
[gmx-users] g_rotacf create tpr from pdb henri mone
[gmx-users] g_rotacf create tpr from pdb henri mone
[gmx-users] Calculate observed "Acceptance Ratio" from REMD simulation henri mone
[gmx-users] GROMACS-4.5-beta1 is out! ms
[gmx-users] Required ms
[gmx-users] abnormal stop of job ms
[gmx-users] pdb file ms
[gmx-users] Problem with removing COM translation ms
[gmx-users] Problem with removing COM translation ms
[gmx-users] Speeding up simulation ms
[gmx-users] Re: NPT simulation ms
[gmx-users] Re: NPT simulation ms
[gmx-users] AFM Pulling Simulations ms
[gmx-users] following_change_native_contact shahid nayeem
[gmx-users] "MD simulation of protein-protein complex" rekkha nivethitha
[gmx-users] Molecular dynamcis simualtion regarding rekkha nivethitha
[gmx-users] Molecular Dynamics simulation regarding rekkha nivethitha
[gmx-users] Running MD on a dimeric protein onetwo
[gmx-users] Running MD on a dimeric protein onetwo
[gmx-users] Re: Running MD on a dimeric protein onetwo
[gmx-users] Intermolecular RDF in DPPC prithvi raj pandey
[gmx-users] installation problem of gromacs binary priyabrata panigrahi
[gmx-users] How to do Energy minimization and MD of protein-new ligand complex priyabrata panigrahi
[gmx-users] Energy minimization by keeping heavy atom fixed priyabrata panigrahi
[gmx-users] carbohydrate parameters in ffG53a6 parichita parichita
[gmx-users] linear molecules nadia teresa de la cruz canul perez
[gmx-users] PCA pawan raghav
[gmx-users] Re: PCA pawan raghav
[gmx-users] PCA pawan raghav
[gmx-users] essential dynamics pawan raghav
[gmx-users] Essential Dynamics pawan raghav
[gmx-users] g_analyze pawan raghav
[gmx-users] g_hbond pawan raghav
[gmx-users] g_mdmat pawan raghav
[gmx-users] minima pawan raghav
[gmx-users] g_anaeig pawan raghav
[gmx-users] Please solve this pawan raghav
[gmx-users] contact residues pawan raghav
[gmx-users] Query: regarding how to include crystal water of pdb file as TIP4P water molecule bipin.singh at research.iiit.ac.in
[gmx-users] about error when configuring mopac/gromacs vidhya sankar
[gmx-users] about erron when configuring Moapc inerface version for gromacs vidhya sankar
[gmx-users] reg QM/MM configuring error vidhya sankar
[gmx-users] Fatal Error - RMSD Calculation deisy yurley rodriguez sarmiento
Re: [gmx-users] Check V for NVT‏ sapna sarupria
[gmx-users] Speeding up simulation sapna sarupria
[gmx-users] Re: NPH Simulations sapna sarupria
[gmx-users] Speeding up simulation sapna sarupria
[gmx-users] Speeding up simulation sapna sarupria
[gmx-users] Speeding up simulation sapna sarupria
[gmx-users] gmx 4.5 issue with grompp hess at sbc.su.se
[gmx-users] Gromacs-4 benchmarking vivek sharma
[gmx-users] Error while trying free energy calculation vivek sharma
[gmx-users] Lysozyme benchmarking for gromacs-4,0.5 vivek sharma
[gmx-users] Mix two solvents teklebrh at ualberta.ca
[gmx-users] g_dist issue teklebrh at ualberta.ca
[gmx-users] g_dist issue( Out put file) teklebrh at ualberta.ca
[gmx-users] g_dist issue( Out put file) teklebrh at ualberta.ca
[gmx-users] g_dist issue( Out put file) teklebrh at ualberta.ca
[gmx-users] Help on data anaysis in g_rdf and g_dist teklebrh at ualberta.ca
[gmx-users] Help on data anaysis in g_rdf and g_dist teklebrh at ualberta.ca
[gmx-users] Post processing in Gromacs code teklebrh at ualberta.ca
[gmx-users] g_rms question udi
[gmx-users] Double Precision Gromacs 4.5 beta 2 on Intel Xeon "Woodcrest" David.Grocutt at uk.fujitsu.com
[gmx-users] Double Precision Gromacs 4.5 beta 2 on Intel Xeon "Woodcrest" David.Grocutt at uk.fujitsu.com
[gmx-users] double precision pdb2gmx - 4.5beta2 - segmentation fault - icc compiler (gcc is fine) David.Grocutt at uk.fujitsu.com
[gmx-users] v4.5b2 error specifically on 16 cores with npme 6 chris.neale at utoronto.ca
[gmx-users] What version of cmake is required to compile v4.5b2 for GPUs? chris.neale at utoronto.ca
[gmx-users] What version of cmake is required to compile v4.5b2 for GPUs? chris.neale at utoronto.ca
[gmx-users] compiling GPU 4.5b2, CUDA_INCLUDE_DIRECTORIES function is undefined chris.neale at utoronto.ca
[gmx-users] What version of cmake is required to compile v4.5b2 for GPUs? chris.neale at utoronto.ca
[gmx-users] compiling GPU 4.5b2, CUDA_INCLUDE_DIRECTORIES function is undefined chris.neale at utoronto.ca
[gmx-users] compiling GPU 4.5b2, CUDA_INCLUDE_DIRECTORIES function is undefined chris.neale at utoronto.ca
[gmx-users] abnormal stop of job chris.neale at utoronto.ca
[gmx-users] abnormal stop of job chris.neale at utoronto.ca
[gmx-users] Conformational sampling chris.neale at utoronto.ca
[gmx-users] compiling GPU 4.5b2, CUDA_INCLUDE_DIRECTORIES function is undefined chris.neale at utoronto.ca
[gmx-users] GPU version does not support improper dihedrals? chris.neale at utoronto.ca
[gmx-users] hyperthreading chris.neale at utoronto.ca
[gmx-users] Conformational sampling chris.neale at utoronto.ca
[gmx-users] GPU CUDA version does not support improper dihedrals? chris.neale at utoronto.ca
[gmx-users] umbrella histograms chris.neale at utoronto.ca
[gmx-users] Units of k1 in the pulling code chris.neale at utoronto.ca
[gmx-users] ener.edr chris.neale at utoronto.ca
[gmx-users] umbrella histograms chris.neale at utoronto.ca
[gmx-users] umbrella histograms chris.neale at utoronto.ca
[gmx-users] umbrella histograms chris.neale at utoronto.ca
[gmx-users] umbrella histograms chris.neale at utoronto.ca
[gmx-users] pbc atom chris.neale at utoronto.ca
[gmx-users] pbc atom chris.neale at utoronto.ca
[gmx-users] pbc atom chris.neale at utoronto.ca
[gmx-users] pbc atom chris.neale at utoronto.ca
[gmx-users] pbc atom chris.neale at utoronto.ca
[gmx-users] Molecule out of pbc box chris.neale at utoronto.ca
[gmx-users] gromacs users list search for "molecule" returns zero results chris.neale at utoronto.ca
[gmx-users] pbc atom chris.neale at utoronto.ca
[gmx-users] AFM Pulling Simulations chris.neale at utoronto.ca
[gmx-users] How to control and interpret g_density analysis more precisely? chris.neale at utoronto.ca
[gmx-users] Flat energy profile in g_wham chris.neale at utoronto.ca
[gmx-users] Flat energy profile in g_wham chris.neale at utoronto.ca
[gmx-users] Re: Re[5]: Flat energy profile in g_wham chris.neale at utoronto.ca
[gmx-users] Re: Re[7]: Flat energy profile in g_wham chris.neale at utoronto.ca
[gmx-users] Re: Re[7]: Flat energy profile in g_wham chris.neale at utoronto.ca
[gmx-users] Re: Re[7]: Flat energy profile in g_wham chris.neale at utoronto.ca
[gmx-users] pbc in one direction only for analysis? chris.neale at utoronto.ca
[gmx-users] Re: Re[9]: Flat energy profile in g_wham chris.neale at utoronto.ca
[gmx-users] Re: Re[11]: Flat energy profile in g_wham chris.neale at utoronto.ca
[gmx-users] homology modelling workshop? kulleperuma.kulleperuma at utoronto.ca
[gmx-users] Conformational sampling nishap.patel at utoronto.ca
[gmx-users] Conformational sampling nishap.patel at utoronto.ca
[gmx-users] Conformational sampling nishap.patel at utoronto.ca
[gmx-users] Conformational sampling nishap.patel at utoronto.ca
[gmx-users] Conformational sampling nishap.patel at utoronto.ca
[gmx-users] NaCl nishap.patel at utoronto.ca
[gmx-users] NaCl nishap.patel at utoronto.ca
[gmx-users] VDW radii of Br and K+ nishap.patel at utoronto.ca
[gmx-users] VDW radii of Br and K+ nishap.patel at utoronto.ca
[gmx-users] VDWradii.dat nishap.patel at utoronto.ca
[gmx-users] VDWradii.dat nishap.patel at utoronto.ca
[gmx-users] VDWradii.dat nishap.patel at utoronto.ca
[gmx-users] VDWradii.dat nishap.patel at utoronto.ca
[gmx-users] NAGA nishap.patel at utoronto.ca
[gmx-users] pulling of ligand abdul wadood
[gmx-users] PMF abdul wadood
[gmx-users] Flat energy profile in g_wham alexander yakovenko
[gmx-users] Re: gmx-users Digest, Vol 76, Issue 164 alexander yakovenko
[gmx-users] Re: Re: Flat energy profile in g_wha alexander yakovenko
[gmx-users] Re: Re: Re: Flat energy profile in g_wham alexander yakovenko
[gmx-users] Re: Re: Re: Re: Flat energy profile in g_wham alexander yakovenko
[gmx-users] Re: Re[7]: Flat energy profile in g_wham alexander yakovenko
[gmx-users] Re: Re[7]: Flat energy profile in g_wham alexander yakovenko
[gmx-users] Re[9]: Flat energy profile in g_wham alexander yakovenko
[gmx-users] general Charmm forcefield in gromacs fang yuan
[gmx-users] Does anyone know how to get the file charmm_gromacs.tar.gz? fang yuan
[gmx-users] Software inconsistency error: update_coords called for velocity without VV integrator zhongjin
[gmx-users] mdrun_hole zhongjin
[gmx-users] Fatal error:There is no domain decomposition for 8 nodes that is compatible with the given box and a minimum cell size of 6.62125 nm zhongjin
[gmx-users] Fatal error when using do_dssp zhongjin
[gmx-users] Can gromacs automatically divided trajectory file into several parts during the simulation process? 张春雷
[gmx-users] Install error for gmx-4.5_beta1 using intel compiler (double precision) 양창원
[gmx-users] md-vv and md-vv-avek with velocity-rescaling thermostat 양창원

Last message date: Tue Aug 31 23:42:17 CEST 2010
Archived on: Thu Nov 14 12:09:13 CET 2013

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