September 2004 Archives by date

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Starting: Wed Sep 1 08:51:28 CEST 2004
Ending: Thu Sep 30 23:19:56 CEST 2004
Messages: 383

[gmx-users] cpu detection in 3.2.1 double precision David van der Spoel
[gmx-users] trjconv -pbc cluster Anton Feenstra
[gmx-users] trjconv -pbc cluster David van der Spoel
[gmx-users] free energy calculation in a big system Anton Feenstra
[gmx-users] g_confrms: output of translation vector and rotationmatrix Anton Feenstra
[gmx-users] energies Anton Feenstra
[gmx-users] My problem about the job under bond constrain? Anton Feenstra
[gmx-users] pdb2gmx & free energy carmien at alumni.uv.es
[gmx-users] suggestion for mk_angndx Dallas Warren
[gmx-users] suggestion for mk_angndx David van der Spoel
[gmx-users] BD run SLN Prasad Reddy
[gmx-users] BD run David van der Spoel
[gmx-users] *.xvg for MS windows Arturas
[gmx-users] *.xvg for MS windows David van der Spoel
[gmx-users] pdb2gmx - how to prevent it from removing atoms? Fiona Reid
[gmx-users] pdb2gmx - how to prevent it from removing atoms? Nuno R. L. Ferreira
[gmx-users] how to constrain the distance between two dummy atoms コウチ
[gmx-users] GMX benchmark on Xeon Milan Melichercik
[gmx-users] Benchmarking Gromacs 3.2.1 on Power4 Anu Tervo
[gmx-users] Gromacs 3.2 executable for PSC Lemieux Marta Filizola
[gmx-users] Free energy and pdb2gmx carmien at alumni.uv.es
[gmx-users] Re: Benchmarking Gromacs 3.2.1 on Power4 Fiona Reid
[gmx-users] 64-bit vs. 32-bit Nguyen Hoang Phuong
[gmx-users] probability distribution Bamidele Adisa
[gmx-users] Any success with gmx on a (Itanium) SGI Altix? Jesús Salgado Benito
[gmx-users] suggestion for mk_angndx Dallas Warren
[gmx-users] TIP4P and ions Ilya Chorny
[gmx-users] re: g_confrms: output of translation vector and rotation matrix Markus O Kaukonen
[gmx-users] Re: EM-error Anton Feenstra
[gmx-users] TIP4P and ions David van der Spoel
[gmx-users] probability distribution David van der Spoel
[gmx-users] compiling GROMACS on AMD 64-bit machine Nguyen Hoang Phuong
[gmx-users] Re: Some additions to the free energy question. Anton Feenstra
[gmx-users] compiling GROMACS on AMD 64-bit machine David van der Spoel
[gmx-users] 64-bit vs. 32-bit Pim Schravendijk
[gmx-users] 64-bit vs. 32-bit Berk Hess
[gmx-users] equation in manual Jozef Hritz
[gmx-users] 64-bit vs. 32-bit Erik Lindahl
[gmx-users] cpu detection in 3.2.1 double precision Milton Taidi Sonoda
[gmx-users] equation in manual Daan van Aalten
[gmx-users] equation in manual Berk Hess
[gmx-users] wrong with new variables Nguyen Hoang Phuong
[gmx-users] wrong with new variables David
[gmx-users] TIP4P and ions Ilya Chorny
[gmx-users] TIP4P and ions David
[gmx-users] Question about Installation of Gromacs Xiao Yan
[gmx-users] Questions on PRODRG Sekwan Oh
[gmx-users] defining hydrogen bond donars and acceptors SLN Prasad Reddy
[gmx-users] Question about Installation of Gromacs David
[gmx-users] error in installation Nguyen Hoang Phuong
[gmx-users] Questions on PRODRG Daan van Aalten
[gmx-users] error Dinesh Pinisetty
[gmx-users] Fatal error Maximiliano Fra Figueroa Yevenes
[gmx-users] error Itamar Kass
[gmx-users] error Dinesh Pinisetty
[gmx-users] error Itamar Kass
[gmx-users] error Dinesh Pinisetty
[gmx-users] Re: Heat capacity for infinite systems Chris O'Brien
[gmx-users] LINCS warning neda mirsamadi
[gmx-users] Re: EM-error Anton Feenstra
[gmx-users] error David van der Spoel
[gmx-users] Re: Heat capacity for infinite systems David van der Spoel
[gmx-users] bond stretching constants in ffgmxbon.itp B. Nick
[gmx-users] bond stretching constants in ffgmxbon.itp David van der Spoel
[gmx-users] Free energy optimisations david.evans at ulsop.ac.uk
[gmx-users] "wrong" starting structure Andrea Carotti
[gmx-users] "wrong" starting structure Xavier Periole
[gmx-users] Free energy optimisations Berk Hess
[gmx-users] "wrong" starting structure David van der Spoel
[gmx-users] ED analysis Ruben M Buey
[gmx-users] ED analysis Berk Hess
[gmx-users] How to set the friction coefficient in BD? Hanming
[gmx-users] ED analysis Daan van Aalten
[gmx-users] ED analysis Berk Hess
[gmx-users] ED analysis Berk Hess
[gmx-users] coordinate error Maximiliano Figueroa Yévenes
[gmx-users] coordinate error David van der Spoel
[gmx-users] dihedral energies Martin Ulmschneider
[gmx-users] coordinate error Berk Hess
[gmx-users] dihedral energies Gerrit Groenhof
[gmx-users] ED analysis Ruben M Buey
[gmx-users] coordinate error Anton Feenstra
[gmx-users] error Anton Feenstra
[gmx-users] Free energy and pdb2gmx Anton Feenstra
[gmx-users] how to constrain the distance between two dummy atoms Anton Feenstra
[gmx-users] coordinate error Maximiliano Figueroa Yévenes
[gmx-users] error Dinesh Pinisetty
[gmx-users] .mdp file Dinesh Pinisetty
[gmx-users] error David van der Spoel
[gmx-users] TIP4P and ions Ilya Chorny
[gmx-users] error Dinesh Pinisetty
[gmx-users] error David van der Spoel
[gmx-users] gromacs' threads Milan Melichercik
[gmx-users] gromacs' threads David van der Spoel
[gmx-users] COsine content of ED analysis Sekar Ramachandran
[gmx-users] gromacs' threads Milan Melichercik
[gmx-users] How to set the friction coefficient in BD? eric jakobsson
[gmx-users] gromacs' threads Erik Lindahl
[gmx-users] COsine content of ED analysis Chng Choon Peng
[gmx-users] error Chng Choon Peng
[gmx-users] RE: error Ilya Chorny
[gmx-users] perturbed distance restraints? Frauke Meyer
[gmx-users] RE: error David van der Spoel
[gmx-users] perturbed distance restraints? Berk Hess
[gmx-users] COsine content of ED analysis Berk Hess
[gmx-users] probability distribution gianluca santarossa
[gmx-users] COsine content of ED analysis Daan van Aalten
[gmx-users] Questions on PRODRG Daan van Aalten
[gmx-users] COsine content of ED analysis Daan van Aalten
[gmx-users] g_rmsdist Marc Bruning
[gmx-users] COsine content of ED analysis Berk Hess
[gmx-users] ED analysis Ruben M Buey
[gmx-users] Re: My problem about the job under bond constrain? Hanming
[gmx-users] ED analysis Berk Hess
[gmx-users] ED analysis Ruben M Buey
[gmx-users] ED analysis Ruben M Buey
[gmx-users] error Dinesh Pinisetty
[gmx-users] PME-T.Integration acorrea at unisa.it
[gmx-users] PME-T.Integration David van der Spoel
[gmx-users] ED analysis Linda
[gmx-users] error Dallas Warren
[gmx-users] Re: Some additions to the free energy question Markus O Kaukonen
[gmx-users] Re: PME-T.Integration david.evans at ulsop.ac.uk
[gmx-users] xeon cpu change from 1.8 to 2.4 GHz Y U Sasidhar
[gmx-users] error Anton Feenstra
[gmx-users] about normal pressure and constant area Andre Farias de Moura
[gmx-users] Order parameter Hwankyu Lee
[gmx-users] xeon cpu change from 1.8 to 2.4 GHz Marcelo A. Carignano
[gmx-users] about normal pressure and constant area Ramon Reigada
[gmx-users] (no subject) deepa rajamani
[gmx-users] (no subject) Ilya Chorny
[gmx-users] pKa calculations using gromacs Markus O Kaukonen
[gmx-users] how to make pdb2gmx to read GLUH コウチ
[gmx-users] settle Marcos Villarreal
[gmx-users] ASN instead of ASP in the binding site: how to find the novel complex conformation ? Luca Mollica
[gmx-users] how to generate a *.mdp file? Maria Sabaye Moghaddam
[gmx-users] pKa calculations using gromacs sameer varma
[gmx-users] Opteron: compile with 32-bit SSE Amadeu Sum
[gmx-users] Opteron: compile with 32-bit SSE David
[gmx-users] Opteron: compile with 32-bit SSE Chng Choon Peng
[gmx-users] Opteron: compile with 32-bit SSE Amadeu Sum
[gmx-users] Opteron: compile with 32-bit SSE David van der Spoel
[gmx-users] monolayer and ensembles Ramon Reigada
[gmx-users] Re: pKa calculations using gromacs Markus O Kaukonen
[gmx-users] monolayer and ensembles Andre Farias de Moura
[gmx-users] Re: pKa calculations using gromacs David van der Spoel
[gmx-users] mm-scp Fabrizio Mancinelli
[gmx-users] Re: pKa calculations using gromacs sameer varma
[gmx-users] how to generate a *.mdp file? Anton Feenstra
[gmx-users] ASN instead of ASP in the binding site: how to find the novel complex conformation ? Anton Feenstra
[gmx-users] pKa calculations using gromacs Anton Feenstra
[gmx-users] (no subject) Anton Feenstra
[gmx-users] Re: Some additions to the free energy question Anton Feenstra
[gmx-users] problems in simulation Alok
[gmx-users] g_rmsdist Anton Feenstra
[gmx-users] xpm2ps option Sergio Modesto Vechi
[gmx-users] xpm2ps option David
[gmx-users] Re:problems in simulation Arlan Goncalves
[gmx-users] problems in grompp Alok Jain
[gmx-users] problems in grompp David
[gmx-users] problems in grompp Alok
[gmx-users] ASN instead of ASP in the binding site: how to find the novel complex conformation ? Konrad Piwowarczyk
[gmx-users] ASN instead of ASP in the binding site: how to find the novel complex conformation ? Konrad Piwowarczyk
[gmx-users] Re: Problem in grompp Arlan Gonçalves
[gmx-users] Problem in mdrun Alok
[gmx-users] Problem in mdrun (writing xtc files) Oliver Beckstein
[gmx-users] Relaxation under zero-stress boundary conditions Maurice de Koning
[gmx-users] Relaxation under zero-stress boundary conditions David van der Spoel
[gmx-users] mm-scp Xavier Periole
[gmx-users] constraint force Kay Gottschalk
[gmx-users] Re: My problem about the job under bond constrain? Anton Feenstra
[gmx-users] Problem in mdrun (writing xtc files) Alok
[gmx-users] Problem in mdrun (writing xtc files) Nuno R. L. Ferreira
[gmx-users] Problem in mdrun (writing xtc files) Oliver Beckstein
[gmx-users] wrong angle g_hbond in manual? Pim Schravendijk
[gmx-users] Opteron: compile with 32-bit SSE Erik Lindahl
[gmx-users] wrong angle g_hbond in manual? David van der Spoel
[gmx-users] Re: Opteron: compile with 32-bit SSE Pim Schravendijk
[gmx-users] how to generate a *.mdp file? Maria Sabaye Moghaddam
[gmx-users] error message Maria Sabaye Moghaddam
[gmx-users] error message Xavier Periole
[gmx-users] Problem in mdrun (writing xtc files) Anton Feenstra
[gmx-users] testxtc Milton Taidi Sonoda
[gmx-users] g_clustsize -mol Dagmar Floeck
[gmx-users] Organic Molecules Amy Petrik
[gmx-users] Organic Molecules Dallas Warren
[gmx-users] Bob Arenburg/Austin/IBM is out of the office. Bob Arenburg
[gmx-users] Bob Arenburg/Austin/IBM is out of the office. Bob Arenburg
[gmx-users] Organic Molecules Daan van Aalten
[gmx-users] Re: pKa calculations using gromacs Markus O Kaukonen
[gmx-users] Residue-Residue Interaction Energies Choon Peng
[gmx-users] Opteron: compile with 32-bit SSE Jesús Salgado Benito
[gmx-users] Opteron: compile with 32-bit SSE Milan Melichercik
[gmx-users] Opteron: compile with 32-bit SSE David van der Spoel
[gmx-users] RE: em in normal modes analysis vincenzo venditti
[gmx-users] Water slab in the middle of the box M.Naser
[gmx-users] RE: em in normal modes analysis David van der Spoel
[gmx-users] Water slab in the middle of the box Milton Taidi Sonoda
[gmx-users] help with creating membrane Milan Melichercik
[gmx-users] gromacs benchmarks Milan Melichercik
[gmx-users] How can I define the nitrogen atom of the tertiary amine in force field? Hanming
[gmx-users] How can I define the nitrogen atom of the tertiary amine in force field? David
[gmx-users] gromacs benchmarks David
[gmx-users] gromacs benchmarks Milan Melichercik
[gmx-users] help with creating membrane Dinesh Pinisetty
[gmx-users] gromacs benchmarks David
[gmx-users] Lipids Derrick Guang Yuh Lee
[gmx-users] angular velocity correlation function Kristina Nicole Woods
[gmx-users] defining box dimensions in gromacs Apurva Sharma
[gmx-users] angular velocity correlation function David
[gmx-users] a question on order parameter Hwankyu Lee
[gmx-users] constraint force Kay Gottschalk
[gmx-users] The problem in compile. Hanming
[gmx-users] The problem in compile. David van der Spoel
[gmx-users] Mac OS X setup for paralell gmx David L. Bostick
[gmx-users] Mac OS X setup for paralell gmx Tivadar Orban
[gmx-users] Mac OS X setup for paralell gmx Choon Peng
[gmx-users] Re: pKa calculations using gromacs, final summary Markus O Kaukonen
[gmx-users] No default bond/angle/.. types Neva Besker
[gmx-users] calc. average protein structure Nuno R. L. Ferreira
[gmx-users] calc. average protein structure Maarten Wolf
[gmx-users] nonpolar contribution-DMSO Dalmaris, John
[gmx-users] calc. average protein structure David van der Spoel
[gmx-users] Mac OS X setup for paralell gmx Kay Gottschalk
[gmx-users] rotational barrier Bamidele Adisa
[gmx-users] rotational barrier Bamidele Adisa
[gmx-users] Re: calc. average protein structure Ing. Vojtech Spiwok
[gmx-users] one question about the installation of fftw-2.1.5 Xiao Yan
[gmx-users] topology error parinald at unsl.edu.ar
[gmx-users] rotational barrier Dallas Warren
[gmx-users] rotational barrier Mu Yuguang (Dr)
[gmx-users] one question about the installation of fftw-2.1.5 Choon Peng
[gmx-users] topology error David van der Spoel
[gmx-users] Re:The problem in compile Hanming
[gmx-users] User-written analysis programs and protein jumping Kristofer Modig
[gmx-users] Minimizing an average structure Andrea Carotti
[gmx-users] User-written analysis programs and protein jumping David van der Spoel
[gmx-users] A question on the topology of POPG (prodrg?) Hwankyu Lee
[gmx-users] A question on the topology of POPG (prodrg?) Marc Lensink
[gmx-users] g_rama and NH2 problem Weihua Guo
[gmx-users] topology error parinald at unsl.edu.ar
[gmx-users] topology error parinald at unsl.edu.ar
[gmx-users] topology error David
[gmx-users] distance constraints Kay Gottschalk
[gmx-users] Re: Organic Molecules Michael Brunsteiner
[gmx-users] Question about fatal error of .gro and .top files Tomohiro Hayashi
[gmx-users] Question about fatal error of .gro and .top files David
[gmx-users] Question about fatal error of .gro and .top files Kay Gottschalk
[gmx-users] harmonic angle potential Grace Brannigan
[gmx-users] harmonic angle potential David
[gmx-users] harmonic angle potential Grace Brannigan
[gmx-users] harmonic angle potential Marcos Villarreal
[gmx-users] domain smith
[gmx-users] error message Maria Sabaye Moghaddam
[gmx-users] error message Xavier Periole
[gmx-users] Fatal error: ci = -2147483648 should be in 0 .. 647 [FILE nsgrid.c, LINE 210] YOLANDA SMALL
[gmx-users] Fatal error: ci = -2147483648 should be in 0 .. 647 [FILE nsgrid.c, LINE 210] YOLANDA SMALL
[gmx-users] error message Maria Sabaye Moghaddam
[gmx-users] error message Hector Martinez-Seara Monne
[gmx-users] harmonic angle potential Grace Brannigan
[gmx-users] harmonic angle potential David
[gmx-users] error message Maria Sabaye Moghaddam
[gmx-users] error message David
[gmx-users] Re: harmonic angle potential (solved) Grace Brannigan
[gmx-users] Question about fatal error of .gro and .top files Tomohiro Hayashi
[gmx-users] Heme-OPLS parameters Dana Dogaru
[gmx-users] g_hbond - which atoms? Samantha Kaye
[gmx-users] g_hbond - which atoms? David van der Spoel
[gmx-users] Help: Potential energy = nan Arturas
[gmx-users] error message Hector Martinez-Seara Monne
[gmx-users] error message Maria Sabaye Moghaddam
[gmx-users] ref_tau error message Maria Sabaye Moghaddam
[gmx-users] Problem in CaF2 with Buckinghan Force Field Tandia, Adama
[gmx-users] substrate explodes YOLANDA SMALL
[gmx-users] Does anyone have the topology file for GDP or ATP in OPLS? 高振霆
[gmx-users] Re: Opteron: compile with 32-bit SSE Erik Lindahl
[gmx-users] ref_tau error message Marian Zlomislic
[gmx-users] gromacs on mac osx Yunfeng Hu
[gmx-users] gromacs on mac osx Choon Peng
[gmx-users] gromacs on mac osx Yunfeng Hu
[gmx-users] gromacs on mac osx Choon Peng
[gmx-users] How to performe a monolayer dynamics? Hector Mrz-Seara Monne
[gmx-users] gromacs on mac osx Erik Lindahl
[gmx-users] How to performe a monolayer dynamics? Erik Lindahl
[gmx-users] gromacs on mac osx Yunfeng Hu
[gmx-users] How to performe a monolayer dynamics? Hector Mrz-Seara Monne
[gmx-users] ref_tau error message Maria Sabaye Moghaddam
[gmx-users] substrate explodes David
[gmx-users] Fatal error: Force field inconsistency Roland Faller
[gmx-users] Scaling in parallel Amadeu Sum
[gmx-users] gromacs on mac osx Choon Peng
[gmx-users] Scaling in parallel Y U Sasidhar
[gmx-users] gromacs on mac osx David van der Spoel
[gmx-users] gromacs on mac osx Erik Lindahl
[gmx-users] gromacs on mac osx Choon Peng
[gmx-users] pbc error Arturas
[gmx-users] (no subject) Robert d'Rozario
[gmx-users] (no subject) Kay Gottschalk
[gmx-users] (no subject) David van der Spoel
[gmx-users] (no subject) Robert d'Rozario
[gmx-users] (no subject) David van der Spoel
[gmx-users] Why no water penetrate into my soluble molecule? Hanming
[gmx-users] brownian dynamics sara pistolesi
Still need help: [gmx-users] gromacs on mac osx Yunfeng Hu
[gmx-users] energy-minimization error Dinesh Pinisetty
[gmx-users] How to performe a monolayer dynamics? Eric Jakobsson
[gmx-users] Concatenating ener.edr files of before and after the continuation Sekwan Oh
[gmx-users] Concatenating ener.edr files of before and after the continuation Dallas Warren
[gmx-users] with PME pot. energies = nan !! - Is that FFTW ?? Arturas
[gmx-users] essential dynamics smith
[gmx-users] essential dynamics David van der Spoel
[gmx-users] with PME pot. energies = nan !! - Is that FFTW ?? David van der Spoel
[gmx-users] essential dynamics Isabella Daidone
[gmx-users] essential dynamics David van der Spoel
[gmx-users] with PME pot. energies = nan !! - Is that FFTW ?? Arturas
[gmx-users] energy minimization error Dinesh Pinisetty
[gmx-users] energy minimization error sameer varma
[gmx-users] topology file for small organic molecule Yunfeng Hu
[gmx-users] 'Cannot allocate memory problem' while performing g_cluster sunita at chem.iitb.ac.in
[gmx-users] 'Cannot allocate memory problem' while performing g_cluster David
[gmx-users] topology file for small organic molecule David
[gmx-users] md-error Dinesh Pinisetty
[gmx-users] md-error David
[gmx-users] Compiling with MPICH Amadeu Sum
[gmx-users] Compiling with MPICH David
[gmx-users] md-error Dinesh Pinisetty
[gmx-users] md-error David
[gmx-users] Reasonable rcoulomb for "cut-off" method? Sekwan Oh
[gmx-users] Reasonable rcoulomb for "cut-off" method? David
[gmx-users] Compiling with MPICH Erik Lindahl
[gmx-users] Free energy calculations Daniel Santos
[gmx-users] Fatal error: Force field inconsistency Berk Hess
[gmx-users] Lincs warning Carl-Johan Högberg
[gmx-users] charge groups parinald at unsl.edu.ar
[gmx-users] charge groups David van der Spoel
[gmx-users] (no subject) Maarten Wolf
[gmx-users] g_helix Bamidele Adisa
[gmx-users] g_helix David van der Spoel
[gmx-users] g_angle Bamidele Adisa
[gmx-users] errors position restraints in a linux cluster gerph at correo.unam.mx
[gmx-users] errors position restraints in a linux cluster David
[gmx-users] g_angle David
[gmx-users] Xmgrace related question. gromacs user
[gmx-users] Xmgrace related question. Oliver Beckstein
[gmx-users] g_hbond, problems mapping h-bonds Maarten Wolf
[gmx-users] Xmgrace related question. David van der Spoel
[gmx-users] methanol as a solvent Alok
[gmx-users] methanol as a solvent Nuno R. L. Ferreira
[gmx-users] Grompp Error (No default Ryckaert-Bell) Pawan Babel
[gmx-users] methanol as a solvent Alok Jain
[gmx-users] dssp problem smith
[gmx-users] question about g_saltbr Ignatovich Igor
[gmx-users] methanol as a solvent Nuno R. L. Ferreira
[gmx-users] dssp problem David van der Spoel
[gmx-users] Force calculation rather than energy? Sekwan Oh
[gmx-users] Force calculation rather than energy? David
[gmx-users] charge groups parinald at unsl.edu.ar
[gmx-users] errors position restraints in a linux cluster gerph at correo.unam.mx
[gmx-users] topology file for DNA molecule tenghl
[gmx-users] topology file for DNA molecule tenghl
[gmx-users] charge groups David
[gmx-users] errors position restraints in a linux cluster David
[gmx-users] topology file for DNA molecule Andrey V. Golovin
[gmx-users] topology file for DNA molecule Andrey V. Golovin
[gmx-users] methanol as a solvent David van der Spoel
[gmx-users] question about g_saltbr David van der Spoel
[gmx-users] thermodynamic integration Bruno Pagano
[gmx-users] methanol as a solvent Alok
[gmx-users] Grompp Error (No default Ryckaert-Bell) David van der Spoel
[gmx-users] methanol as a solvent David van der Spoel
[gmx-users] Capping (neuralising) of peptide Alok
[gmx-users] Capping (neuralising) of peptide David van der Spoel
[gmx-users] resonance in ionised groups Luciane V. Mello
[gmx-users] Capping (neuralising) of peptide Alok
[gmx-users] Capping (neuralising) of peptide Nuno R. L. Ferreira
[gmx-users] Capping (neuralising) of peptide David van der Spoel
[gmx-users] Capping (neuralising) of peptide Nuno R. L. Ferreira
[gmx-users] charge groups parinald at unsl.edu.ar
[gmx-users] md-error Dinesh Pinisetty
[gmx-users] Capping (neuralising) of peptide Alok
[gmx-users] Capping (neuralising) of peptide Nuno R. L. Ferreira
[gmx-users] genbox failed Yunfeng Hu
[gmx-users] genbox failed David

Last message date: Thu Sep 30 23:19:56 CEST 2004
Archived on: Thu Nov 14 12:01:03 CET 2013

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