April 2004 Archives by thread

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Starting: Thu Apr 1 02:10:01 CEST 2004
Ending: Fri Apr 30 23:17:01 CEST 2004
Messages: 308

• [gmx-users] how to include free electron in the simulation?   Jun Qian
  • [gmx-users] how to include free electron in the simulation?   David van der Spoel
• [gmx-users] g_sas -or -oa   Linda
  • [gmx-users] g_sas -or -oa   David van der Spoel
    • [gmx-users] left-hand warnings?   xiaobing tian
      • [gmx-users] left-hand warnings?   David
• [gmx-users] RE: phosphate ion force field again!   David van der Spoel
• [gmx-users] Some Absolute Beginners Questions   Sascha Tayefeh
• [gmx-users] About Temperature Calculation   Ane Xu
  • [gmx-users] About Temperature Calculation   Xavier Periole
  • [gmx-users] Trajectory to .pdb   ankur gupta
    • [gmx-users] Trajectory to .pdb   Peter Zoon
      • [gmx-users] Trajectory to .pdb   Itamar Kass
• FW: [gmx-users] About Temperature Calculation   Ane Xu
  • FW: [gmx-users] About Temperature Calculation   Xavier Periole
• [gmx-users] About Temperature Calculation   Ane Xu
  • [gmx-users] About Temperature Calculation   Xavier Periole
• [gmx-users] About Temperature Calculation   David
• [gmx-users] Force Fields and Electrostatics   Dallas Warren
  • [gmx-users] Force Fields and Electrostatics   David van der Spoel
  • [gmx-users] Force Fields and Electrostatics   Eric Jakobsson
    • [gmx-users] Force Fields and Electrostatics   Ilya Chorny
      • [gmx-users] Force Fields and Electrostatics   S. W. Chiu
    • [gmx-users] Force Fields and Electrostatics   Michael Brunsteiner
• [gmx-users] RE: gmx-users digest, Vol 1 #1361 - 13 msgs   Warren DeLano
• [gmx-users] RE: gmx-users digest, Vol 1 #1361 - 13 msgs   Warren DeLano
• [gmx-users] It seems that at least one rank invoked some MPI function before invoking MPI_INIT. The only information that I can give is that   David van der Spoel
• [gmx-users] how to generate a molecular static field   nanyu101 at sina.com
  • [gmx-users] Porphyrine-like molecule   Alexander Borodin
• [gmx-users] Bad calculated Free Energy values   Alexandre Suman de Araujo
  • [gmx-users] Bad calculated Free Energy values   Ilya Chorny
    • [gmx-users] Bad calculated Free Energy values   David
      • [gmx-users] Bad calculated Free Energy values   Alexandre Suman de Araujo
      • [gmx-users] Bad calculated Free Energy values   David
    • [gmx-users] Bad calculated Free Energy values   Alexandre Suman de Araujo
• [gmx-users] AFM pull:don't understand output file (maybe...)   Mario Orsi
• [gmx-users] Backbone freeze run   Deepa Rajamani
  • [gmx-users] Backbone freeze run   Nuno R. L. Ferreira
• [gmx-users] targeted molecular dynamics simulations   Shrivastava, Indira (NIH/NCI)
• [gmx-users] g_helix (cd222.xvg)   lsettimo at abo.fi
• [gmx-users] GMXFULLPBC   Bamidele Adisa
  • [gmx-users] GMXFULLPBC   David
• [gmx-users] Discussion about packages like dl_poly, moldy, charmm etc..   David
• [gmx-users] energyminimisation   gold gunaseelan
  • [gmx-users] energyminimisation   cpchng at bii-sg.org
    • [gmx-users] energyminimisation   Marc Vogt
      • [gmx-users] pulling more groups   Michael Brunsteiner
      • [gmx-users] zero temperature   Michael Brunsteiner
• [gmx-users] how to add a particle (or particles) and define the forces between it and other molecules   Jun Qian
• [gmx-users] polyphosphate and DNA force field.   nanyu101 at sina.com
• [gmx-users] phosphate ion charge!!!   nanyu101 at sina.com
  • [gmx-users] zero temperature II   Michael Brunsteiner
    • [gmx-users] g_sas and -qmax   Michael Brunsteiner
      • [gmx-users] g_sas and -qmax   David
• [gmx-users] zero temperature II   Berk Hess
  • [gmx-users] zero temperature II, found feature   Michael Brunsteiner
• [gmx-users] Energy calculation of a set of co-ordinates   Gaurav Porwal
  • [gmx-users] Energy calculation of a set of co-ordinates   David van der Spoel
• [gmx-users] (no subject)   gold gunaseelan
• [gmx-users] minimization   gold gunaseelan
• [gmx-users] minimization   gold gunaseelan
  • [gmx-users] minimization   Nuno R. L. Ferreira
• [gmx-users] g_rms, g_rmsdist, g_rmsf   Arturas
  • [gmx-users] g_rms, g_rmsdist, g_rmsf   Michael Brunsteiner
    • [gmx-users] g_rms, g_rmsdist, g_rmsf   Xavier Periole
      • [gmx-users] g_rms, g_rmsdist, g_rmsf   Arturas
      • [gmx-users] g_rms, g_rmsdist, g_rmsf   Nuno Ricardo Loureiro Ferreira
• [gmx-users] Quantum-mechanical calculation of Ryckaert-Bellemans constants   Nikita Polyakov
• [gmx-users] zero temperature II, found feature   Berk Hess
  • [gmx-users] zero temperature II, found feature   Michael Brunsteiner
• [gmx-users] Re: [gmx-developers] OPLS TPO and ATP   Eli Groban
• [gmx-users] pdb as topology file   Lishan Yao
  • [gmx-users] pdb as topology file   David van der Spoel
    • [gmx-users] pdb as topology file   Lishan Yao
      • [gmx-users] pdb as topology file   David van der Spoel
      • [gmx-users] pdb as topology file   Lishan Yao
      • [gmx-users] pdb as topology file   Lishan Yao
      • [gmx-users] pdb as topology file   David van der Spoel
      • [gmx-users] pdb as topology file   Lishan Yao
• [gmx-users] anadock   John Simms
• Antw: [gmx-users] Quantum-mechanical calculation of Ryckaert-Bellemans constants   Peter Friedel
• [gmx-users] md continuerun   gold smith
  • [gmx-users] the target temperature   Qi Sun
    • [gmx-users] the target temperature   David
• [gmx-users] ED & xpm   Patricia Soto
• [gmx-users] ED & xpm   Berk Hess
• [gmx-users] stable water positions   Alexander
• [gmx-users] difference btw pbc=xyz and pbc=full   Bamidele Adisa
• [gmx-users] his coordination tollerance   Daniele de Sanctis
  • [gmx-users] Segmentation fault from g_hbond   xiaobing tian
    • [gmx-users] Segmentation fault from g_hbond   Nuno R. L. Ferreira
    • [gmx-users] Segmentation fault from g_hbond   David
• [gmx-users] gmx3.2.1 - alpha cluster   Nuno Ricardo Loureiro Ferreira
• [gmx-users] Topology Viewer   Thomas Stockner
• [gmx-users] snapshot of energy   Madhuri Agashe
  • [gmx-users] snapshot of energy   Nuno Ricardo Loureiro Ferreira
• Antw: [gmx-users] gmx3.2.1 - alpha cluster   Peter Friedel
  • Antw: [gmx-users] gmx3.2.1 - alpha cluster   Nuno Ricardo Loureiro Ferreira
• [gmx-users] trjconv question   Li Xiaoyi
  • [gmx-users] trjconv question   Nuno Ricardo Loureiro Ferreira
    • [gmx-users] trjconv question   Li Xiaoyi
      • [gmx-users] from molecule to radical   Li Xiaoyi
• [gmx-users] compound-I/II topology, i.e. porphyrin(Fe=O)   Arturas
  • [gmx-users] compound-I/II topology, i.e. porphyrin(Fe=O)   David van der Spoel
    • [gmx-users] compound-I/II topology, i.e. porphyrin(Fe=O)   Arturas
• [gmx-users] Domain problems   Erik Lindahl
• [gmx-users] Side chain minimization   Gaurav Porwal
  • [gmx-users] Side chain minimization   Nuno Ricardo Loureiro Ferreira
• [gmx-users] difference btw using pbc=xyz and pbc=full   Bamidele Adisa
  • [gmx-users] difference btw using pbc=xyz and pbc=full   David van der Spoel
    • [gmx-users] change residue name   xiaobing tian
• [gmx-users] POPC Bilayer box   Simon Wang
  • [gmx-users] POPC Bilayer box   David
  • [gmx-users] Trajectory in text format   Keta Jones
    • [gmx-users] Trajectory in text format   Anton Feenstra
      • [gmx-users] Trajectory in text format   David van der Spoel
• [gmx-users] loop simulation   egorov
  • [gmx-users] loop simulation   David
• [gmx-users] Itanium2 assembly loops   Michel Cuendet
  • [gmx-users] Itanium2 assembly loops   Erik Lindahl
• [gmx-users] POPC Bilayer box   Simon Wang
  • [gmx-users] POPC Bilayer box   David
  • [gmx-users] g_hbond -dan not working   Ilya Chorny
    • [gmx-users] g_hbond -dan not working   Ilya Chorny
      • [gmx-users] umbrella Sampling   Ilya Chorny
• [gmx-users] [Fwd: drug modeling environment]   David
• [gmx-users] POPC Bilayer box   Simon Wang
• [gmx-users] distance restraints   Samantha Kaye
• [gmx-users] gmx3.2.1 - alpha cluster   Berk Hess
• [gmx-users] difficulty to reproduce a box described in the literature   lsettimo at abo.fi
• [gmx-users] preparing new *.itp   Arturas
• [gmx-users] time step & constrains   Vivek Raut
  • [gmx-users] time step & constrains   Erik Lindahl
• [gmx-users] charges   Coincon Mathieu
  • [gmx-users] charges   Yiannis Nicolis
  • [gmx-users] charges   Anton Feenstra
  • [gmx-users] charges   Eric Jakobsson
• [gmx-users] Planar group (again)   Yiannis Nicolis
  • [gmx-users] Planar group (again)   Anton Feenstra
• [gmx-users] rmsd of the same protein   QZ
  • [gmx-users] rmsd of the same protein   Anton Feenstra
• [gmx-users] Re: difficulty to reproduce a box described in the literature   Pim Schravendijk
• [gmx-users] Change N-terminal in GROMOS96 forcefield   Miguel Machuqueiro
• [gmx-users] (no subject)   Carlos Emidio
• [gmx-users] (no subject)   Gsmith1
• [gmx-users] pdb2gmx options -una and -H14   Marc Baaden
• [gmx-users] difficulty to reproduce a box described in the literature   Berk Hess
• [gmx-users] running in background?   Mario Orsi
  • [gmx-users] running in background?   Peter Zoon
  • [gmx-users] running in background?   Oliver Beckstein
    • [gmx-users] running in background?   Karsten Suhre
  • [gmx-users] running in background?   Michael Brunsteiner
• [gmx-users] mderror   goldsmith
  • [gmx-users] mderror   Anton Feenstra
• [gmx-users] p4_error: interrupt SIGSEGV: 11   Vivek Raut
• [gmx-users] p4_error: interrupt SIGSEGV: 11   Vivek Raut
• [gmx-users] charge groups   Arturas
  • [gmx-users] charge groups   Eric Jakobsson
• [gmx-users] Negative w problem   Hua Wong
  • [gmx-users] Negative w problem   Erik Lindahl
• [gmx-users] ngmx - command not found   Damodaran Krishnan
  • [gmx-users] ngmx - command not found   Choon Peng
• [gmx-users] em error   Arturas
  • [gmx-users] em error   Anton Feenstra
• [gmx-users] Gridcount   Kamil Tamiola
  • [gmx-users] Gridcount   Oliver Beckstein
• [gmx-users] my own routine   Isabella Daidone
• [gmx-users] List working again...   Erik Lindahl
• [gmx-users] mpi performance issues   istvan at kolossvary.hu
  • [gmx-users] mpi performance issues   David
• [gmx-users] mpi performance issues   Osmany Guirola Cruz
• [gmx-users] doubt   Gsmith1
• [gmx-users] doubt   Gsmith1
  • [gmx-users] doubt   Nuno R. L. Ferreira
• [gmx-users] my own routine   Berk Hess
  • [gmx-users] my own routine   Isabella Daidone
• [gmx-users] my own routine   Berk Hess
  • [gmx-users] my own routine   Isabella Daidone
• [gmx-users] Re: gmx-users digest, Vol 1 #1385 - msg 3   istvan at kolossvary.hu
• [gmx-users] dihedrals fraction   Milan Melichercik
• [gmx-users] implicit solvent and REMD   Bamidele Adisa
• [gmx-users] shake and lincs crashing   Bamidele Adisa
• [gmx-users] gromacs and CXML ..   Jose Luis Gordillo Ruiz
• [gmx-users] DUMMY and CONSTRAINED   acorrea at unisa.it
  • [gmx-users] DUMMY and CONSTRAINED   David van der Spoel
    • [gmx-users] DUMMY and CONSTRAINED   acorrea at unisa.it
      • [gmx-users] DUMMY and CONSTRAINED   David van der Spoel
• [gmx-users] DUMMY and CONSTRAINED   Berk Hess
• [gmx-users] Please, help me!   Akos Gellert
  • [gmx-users] Please, help me!   Xavier Periole
  • [gmx-users] Please, help me!   T.A.Wassenaar at chem.rug.nl
• [gmx-users] re: implicit solvent and REMD   Walter Ash
  • [gmx-users] re: implicit solvent and REMD   Ilya Chorny
• [gmx-users] A question about the dilectric constant of water   Jun Qian
  • [gmx-users] A question about the dilectric constant of water   David
    • [gmx-users] constraints on mass centers of groups?   Weihua Guo
• [gmx-users] RMSD calculation in protein   zhang xudong
  • [gmx-users] RMSD calculation in protein   David van der Spoel
  • [gmx-users] editconf   Isabella Daidone
    • [gmx-users] editconf   Anton Feenstra
• [gmx-users] re: implicit solvent and REMD   Mu Yuguang (Dr)
  • [gmx-users] re: implicit solvent and REMD   Xavier Periole
• [gmx-users] lLennard JOnes parameters for Copper (I)   Aswin Narain
• [gmx-users] editconf   Berk Hess
  • [gmx-users] editconf   Isabella Daidone
    • [gmx-users] editconf   David
• [gmx-users] Re: implicit solvent and REMD   Wei Fu
  • [gmx-users] Re: implicit solvent and REMD   Xavier Periole
    • [gmx-users] Re: implicit solvent and REMD   Anton Feenstra
      • [gmx-users] Re: implicit solvent and REMD   David van der Spoel
• [gmx-users] AMD Errata (was AMD SSE bug)   Erik Lindahl
  • [gmx-users] Parallel mdrun error   Tivadar Orban
    • [gmx-users] Parallel mdrun error   Dallas Warren
      • [gmx-users] Parallel mdrun error   Tivadar Orban
• [gmx-users] re: implicit solvent and REMD   Mu Yuguang (Dr)
  • [gmx-users] re: implicit solvent and REMD   Ilya Chorny
    • [gmx-users] re: implicit solvent and REMD   Ilya Chorny
• [gmx-users] editconf   Berk Hess
• [gmx-users] amber-gromacs parameters   Bruno Pagano
  • [gmx-users] amber-gromacs parameters   Nuno R. L. Ferreira
• [gmx-users] Installing GROMACS on Windows   Martin Ulmschneider
  • [gmx-users] Installing GROMACS on Windows   Milan Melichercik
• [gmx-users] Installing GROMACS on Windows   Konrad Piwowarczyk
  • [gmx-users] Installing GROMACS on Windows   Michael Brunsteiner
    • [gmx-users] Installing GROMACS on Windows   Nuno R. L. Ferreira
      • [gmx-users] Installing GROMACS on Windows   Nuno R. L. Ferreira
• [gmx-users] position restraints   Pedro Alexandre Lapido Loureiro
  • [gmx-users] position restraints   David
    • [gmx-users] position restraints   Xavier Periole
• [gmx-users] two questions on multiple simulations and stochastic dynamics   F.Hao at chem.rug.nl
  • [gmx-users] two questions on multiple simulations and stochastic dynamics   Nguyen Hoang Phuong
  • [gmx-users] two questions on multiple simulations and stochastic dynamics   David van der Spoel
• [gmx-users] position restraints   SLN Prasad Reddy
  • [gmx-users] position restraints   Kamil Tamiola
• [gmx-users] position restraints   Pedro Alexandre Lapido Loureiro
  • [gmx-users] position restraints   Xavier Periole
• [gmx-users] Re: implicit solvent and REMD   Wei Fu
  • [gmx-users] Re: implicit solvent and REMD   Xavier Periole
  • [gmx-users] grompp error   Osmany Guirola Cruz
    • [gmx-users] grompp error   David
      • [gmx-users] grompp error   Osmany Guirola Cruz
      • [gmx-users] grompp error   Peter Zoon
      • [gmx-users] grompp error   David van der Spoel
    • [gmx-users] grompp error   Peter Zoon
    • [gmx-users] grompp error   Osmany Guirola Cruz
• [gmx-users] GROMOS 45A3 ff   Nuno R. L. Ferreira
  • [gmx-users] GROMOS 45A3 ff   Pedro Alexandre Lapido Loureiro
• [gmx-users] ATP and Gromacs   SLN Prasad Reddy
  • [gmx-users] ATP and Gromacs   Kamil Tamiola
    • [gmx-users] ATP and Gromacs   Nuno R. L. Ferreira
• [gmx-users] time span for ATP hydrolysis   SLN Prasad Reddy
• [gmx-users] Installing GROMACS on Windows   Konrad Piwowarczyk
  • [gmx-users] Installing GROMACS on Windows   Milan Melichercik
• [gmx-users] energy units?!   Luciano
  • [gmx-users] energy units?!   David
• [gmx-users] g_covar calculates the eigenvalues   Jinzhi Tan
  • [gmx-users] g_covar calculates the eigenvalues   David van der Spoel
• [gmx-users] N-terminal Databases: ffG43**-n.tdb ERROR   Miguel Machuqueiro
• [gmx-users] N-terminal Database: ffG43a1-n.tdb   Miguel Machuqueiro
• [gmx-users] pressure with amber ff   Michel Cuendet
  • [gmx-users] Trajectory Smoothing   Anthony Ivetac
    • [gmx-users] Trajectory Smoothing   Erik Lindahl
• [gmx-users] ions for minimization   Ruben Martinez Buey
• [gmx-users] energy units?!   Luciano
  • [gmx-users] energy units?!   David van der Spoel
• [gmx-users] dmso   parinald at unsl.edu.ar
  • [gmx-users] dmso   Nuno R. L. Ferreira
• [gmx-users] Na+ in OPLS   parinald at unsl.edu.ar
  • [gmx-users] Na+ in OPLS   David
    • [gmx-users] Na+ in OPLS   Erik Lindahl
• [gmx-users] Installing GROMACS on Windows   Konrad Piwowarczyk
  • [gmx-users] Installing GROMACS on Windows   Erik Lindahl
• [gmx-users] (no subject)   Patel Ronak Y
• [gmx-users] energy units?!   Luciano
  • [gmx-users] energy units?!   David
    • [gmx-users] tpbconv *.xtc files!   Stud_Psychopharm
• [gmx-users] tpbconv *.xtc files!   David van der Spoel
  • [gmx-users] tpbconv *.xtc files!   Anton Feenstra
• [gmx-users] Segmentation fault   Kamil Tamiola
• [gmx-users] Compilation problem on sgi irix 6.5   herbst at fhi-berlin.mpg.de
  • [gmx-users] Compilation problem on sgi irix 6.5   Peter Zoon
    • [gmx-users] Compilation problem on sgi irix 6.5   herbst at fhi-berlin.mpg.de
• [gmx-users] energy minimization and ions   Ruben Martinez Buey
  • [gmx-users] energy minimization and ions   Nuno R. L. Ferreira
  • [gmx-users] energy minimization and ions   Nuno R. L. Ferreira
• [gmx-users] Ionic strength   Santi Esteban Martin
• [gmx-users] energy units?!   Luciano
• [gmx-users] SA   Osmany Guirola Cruz
  • [gmx-users] SA   Nuno R. L. Ferreira
• [gmx-users] SA   Osmany Guirola Cruz
• [gmx-users] cdist and pdb2gmx -alldih   Ruben Martinez Buey
  • [gmx-users] cdist and pdb2gmx -alldih   David
• [gmx-users] SA again   Nuno R. L. Ferreira
• [gmx-users] reference pressure,NPT, SPC water, 400 K   Sunita Patel
  • [gmx-users] reference pressure,NPT, SPC water, 400 K   David
• [gmx-users] reference pressure,NPT, SPC water, 400 K   Sunita Patel
• [gmx-users] The comm-mode = Angular option in 3.2.1   Lingling Shen
  • [gmx-users] The comm-mode = Angular option in 3.2.1   David
• [gmx-users] Mailing list issue fixed   Erik Lindahl
• [gmx-users] Mailing list issue fixed   Mu Yuguang (Dr)
  • [gmx-users] Mailing list issue fixed   David van der Spoel
  • [gmx-users] Mailing list issue fixed   Erik Lindahl
• [gmx-users] Problem???!!?   Henrik Rundgren
  • [gmx-users] Problem???!!?   Marc Lensink
  • [gmx-users] Problem???!!?   Miguel Machuqueiro
• [gmx-users] Re: gmx-users digest, Vol 1 #1400 - 4 msgs   Sunita Patel
  • [gmx-users] Re: gmx-users digest, Vol 1 #1400 - 4 msgs   David
• [gmx-users] Re: Gromacs and Condor   Martina Bertsch, PhD

Last message date: Fri Apr 30 23:17:01 CEST 2004
Archived on: Thu Nov 14 12:00:48 CET 2013

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