December 2006 Archives by thread

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Starting: Fri Dec 1 00:01:05 CEST 2006
Ending: Sun Dec 31 21:54:41 CEST 2006
Messages: 288

[gmx-users] indexing atoms *Altering code toma0052
- [gmx-users] indexing atoms *Altering code David van der Spoel
[gmx-users] AMBER atom type for Hydroxamate moeity raja
- [gmx-users] AMBER atom type for Hydroxamate moeity Mark Abraham
  - [gmx-users] AMBER atom type for Hydroxamate moeity raja
[gmx-users] AMBER atom type for Hydroxamate moeity raja
[gmx-users] AMBER atom type for Hydroxamate moeity raja
[gmx-users] I got error in gromacs-3.2.1 installation time ankit ashwinbhai patel
- [gmx-users] I got error in gromacs-3.2.1 installation time Mark Abraham
[gmx-users] About g_cluster Cesar Araujo
[gmx-users] strange NTP trajectory Qiao Baofu
- [gmx-users] strange NTP trajectory Yang Ye
[gmx-users] Re: Official charmm support Pär Bjelkmar
[gmx-users] I need 256 lipids ... David van der Spoel
[gmx-users] editing HDB file ??? Karthikeyan Pasupathy
- [gmx-users] editing HDB file ??? Yang Ye
- [gmx-users] editing HDB file ??? Tsjerk Wassenaar
[gmx-users] Surface Tension of a lipid bilayer toma0052
- [gmx-users] Surface Tension of a lipid bilayer David van der Spoel
- [gmx-users] Surface Tension of a lipid bilayer Eric Jakobsson
[gmx-users] opls parameters Komath Damodaran
- [gmx-users] opls parameters Mark Abraham
  - [gmx-users] opls parameters TJ Piggot
    - [gmx-users] opls parameters Mark Abraham
    - [gmx-users] opls parameters TJ Piggot
    - [gmx-users] opls parameters Mark Abraham
    - [gmx-users] opls parameters Dongsheng Zhang
    - [gmx-users] opls parameters Erik Lindahl
[gmx-users] Segmentaion fault error- installing gromacs-3.3.1 on MacOSX Ibrahim M. Moustafa
- [gmx-users] Segmentaion fault error- installing gromacs-3.3.1 on MacOSX David van der Spoel
[gmx-users] Question about NVT Justin Lemkul
- [gmx-users] Question about NVT Mark Abraham
[gmx-users] References for globular protein simulation using PME Dilraj Lama
[gmx-users] swapping the co-ordinates Dinesh Pinisetty
- [gmx-users] swapping the co-ordinates David van der Spoel
- [gmx-users] swapping the co-ordinates Mark Abraham
- [gmx-users] swapping the co-ordinates Mark Abraham
[gmx-users] Group-specific differences in RMS fluctuation results via g_rmsf Keith Ball
[gmx-users] COM motion removal after simulation Martin Höfling
[gmx-users] ATP/ADP topology for OPLS Thorsten Kampmann
[gmx-users] Re: Segmentation falt error - installing gromacs-3.3.1 on Mac-OSX Ibrahim M. Moustafa
[gmx-users] request hadi behzadi
- [gmx-users] request Dallas B. Warren
- [gmx-users] request Mark Abraham
[gmx-users] pulling force Giacomo Bastianelli
- [gmx-users] pulling force Mark Abraham
[gmx-users] Re:request Kia Balali-Mood
[gmx-users] gromacs local pressure version msuk2 at uiuc.edu
[gmx-users] (no subject) Bio
- [gmx-users] (no subject) Mark Abraham
[gmx-users] range checking error Giacomo Bastianelli
[gmx-users] range checking error Naser, Md Abu
[gmx-users] relative weight of direct and reciprocal sum Argyrios Karatrantos
- [gmx-users] relative weight of direct and reciprocal sum Mark Abraham
[gmx-users] (no subject) hadi behzadi
- [gmx-users] (no subject) Mark Abraham
  - [gmx-users] (no subject) Tsjerk Wassenaar
[gmx-users] TFE-water minimization Owen, Michael
- [gmx-users] TFE-water minimization Mark Abraham
[gmx-users] fudgeQQ (again ...) Lianqing Zheng
[gmx-users] simulation of two peptides Owen, Michael
- [gmx-users] simulation of two peptides Mark Abraham
[gmx-users] relative weight between the direct space sum and reciprocal space sum Argyrios Karatrantos
- [gmx-users] relative weight between the direct space sum and reciprocal space sum Mark Abraham
[gmx-users] pdb2gmx... cys-cys bonds.... sharada
- [gmx-users] pdb2gmx... cys-cys bonds.... Mark Abraham
  - [gmx-users] pdb2gmx... cys-cys bonds.... sharada
    - [gmx-users] pdb2gmx... cys-cys bonds.... Mark Abraham
[gmx-users] Re: relative weight between the direct space sum and reciprocal space sum Janne Hirvi
[gmx-users] Re: fudgeQQ (again ...) Janne Hirvi
- [gmx-users] Re: fudgeQQ (again ...) Lianqing Zheng
[gmx-users] GROMACS with MPI/GAMMA Tony Ladd
[gmx-users] How to construct PMF from the result of AFM pulling? =?gb2312?B?Y2xhcms=?=
- [gmx-users] How to construct PMF from the result of AFM pulling? Mark Abraham
[gmx-users] GROMACS with MPI/GAMMA Tony Ladd
[gmx-users] Re: fudgeQQ (again ...) Janne Hirvi
- [gmx-users] Re: fudgeQQ (again ...) Lianqing Zheng
[gmx-users] GROMACS exit codes; error in LAM installation? Alan Dodd
- [gmx-users] GROMACS exit codes; error in LAM installation? Ansgar Esztermann
- [gmx-users] GROMACS exit codes; error in LAM installation? Mark Abraham
[gmx-users] How to simulate a protein that contains two cuban cluster "Stefan Schöbel"
- [gmx-users] How to simulate a protein that contains two cuban cluster Mark Abraham
[gmx-users] charges for non-natural residues with gromos 53a6 Carsten Baldauf
- [gmx-users] charges for non-natural residues with gromos 53a6 Mark Abraham
[gmx-users] charges for non-natural residues with gromos 53a6 Carsten Baldauf
[gmx-users] Re: fudgeQQ (again ...) chris.neale at utoronto.ca
- [gmx-users] Re: fudgeQQ (again ...) Qiao Baofu
- [gmx-users] Re: fudgeQQ (again ...) Lianqing Zheng
[gmx-users] Re: fudgeQQ (again ...) chris.neale at utoronto.ca
[gmx-users] error in pdb2gmx Dmitriy Golubobsky
- [gmx-users] error in pdb2gmx Mark Abraham
[gmx-users] Can I use different force field functions for a molecule intelandamd
- [gmx-users] Can I use different force field functions for a molecule Mark Abraham
[gmx-users] Simulation of two peptides nur avneet
- [gmx-users] Simulation of two peptides Mark Abraham
[gmx-users] NVT with lipid bilayer Justin Lemkul
- [gmx-users] print out energy values with more decimals Nicolas SAPAY
  - [gmx-users] print out energy values with more decimals Mark Abraham
  - [gmx-users] print out energy values with more decimals David van der Spoel
  - [gmx-users] print out energy values with more decimals Berk Hess
- [gmx-users] NVT with lipid bilayer Mark Abraham
  - [gmx-users] NVT with lipid bilayer Justin Lemkul
[gmx-users] NVT with lipid bilayer Dr Itamar Kass
[gmx-users] Re: fudgeQQ (again ...) and fudgeLJ Qiao Baofu
[gmx-users] setup for lipid force field swamy kakumani
- [gmx-users] setup for lipid force field Mark Abraham
  - [gmx-users] Re: [suggest tutorials swamy kakumani
    - [gmx-users] Re: [suggest tutorials Mark Abraham
    - [gmx-users] Dipolar correlation function chiradip chatterjee
    - [gmx-users] Dipolar correlation function David van der Spoel
    - [gmx-users] Dipolar correlation function chiradip chatterjee
[gmx-users] RMSD Michal Walczak
[gmx-users] FENE potential-bond interaction Argyrios Karatrantos
- [gmx-users] FENE potential-bond interaction Mark Abraham
  - [gmx-users] FENE potential-bond interaction Tsjerk Wassenaar
    - [gmx-users] FENE potential-bond interaction Mark Abraham
[gmx-users] difficulties in creating octahedral boxes Astrid Maaß
- [gmx-users] difficulties in creating octahedral boxes David van der Spoel
- [gmx-users] difficulties in creating octahedral boxes Ran Friedman
- [gmx-users] difficulties in creating octahedral boxes Hanna, Joanne
  - [gmx-users] genion question Samuel C Flores
    - [gmx-users] genion question Mark Abraham
  - [gmx-users] difficulties in creating octahedral boxes Tsjerk Wassenaar
[gmx-users] FENE potential Argyrios Karatrantos
- [gmx-users] FENE potential Mark Abraham
  - [gmx-users] FENE potential Tsjerk Wassenaar
[gmx-users] fugeQQ in buckingham wurl
- [gmx-users] fugeQQ in buckingham David van der Spoel
[gmx-users] RE RE:fugeQQ in buckingham Rongliang Wu
[gmx-users] rdf / sdf around a specific point Martin Höfling
- [gmx-users] rdf / sdf around a specific point Tsjerk Wassenaar
  - [gmx-users] rdf / sdf around a specific point Martin Höfling
[gmx-users] protein + a single lipid sebastien santini
- [gmx-users] protein + a single lipid Mark Abraham
[gmx-users] restricted clustering Giacomo Bastianelli
- [gmx-users] restricted clustering Mark Abraham
[gmx-users] monoclinic systems and pbc Claus Valka
- [gmx-users] monoclinic systems and pbc Tsjerk Wassenaar
[gmx-users] mcdonna@lpsat.com donna at iflysib.unlp.edu.ar
[gmx-users] tersoff potential Cherry Y. Yates
- [gmx-users] tersoff potential Mark Abraham
[gmx-users] TYR residue in OPLS-AA Adam Mazur
- [gmx-users] TYR residue in OPLS-AA David van der Spoel
[gmx-users] new mailing list user anna artese
[gmx-users] g_energy info anna artese
- [gmx-users] g_energy info Erik Marklund
[gmx-users] lately reading sequential unformatted external IO Mahnam
[gmx-users] localized molecular dynamics Giacomo Bastianelli
- [gmx-users] localized molecular dynamics Mark Abraham
- [gmx-users] localized molecular dynamics David van der Spoel
[gmx-users] dihedral Prasad Gajula
[gmx-users] rdf / sdf around a specific point chris.neale at utoronto.ca
[gmx-users] Free energy calculation, parallel or sequential lambda runs ? Stéphane Téletchéa
- [gmx-users] Free energy calculation, parallel or sequential lambda runs ? David Mobley
  - [gmx-users] Free energy calculation, parallel or sequential lambda runs ? Ignacio Fernández Galván
    - [gmx-users] Free energy calculation, parallel or sequential lambda runs ? Stéphane Téletchéa
    - [gmx-users] Free energy calculation, parallel or sequential lambda runs ? David Mobley
    - [gmx-users] Free energy calculation, parallel or sequential lambda runs ? Ignacio Fernández Galván
  - [gmx-users] Free energy calculation, parallel or sequential lambda runs ? Stéphane Téletchéa
[gmx-users] How to implement dihedral restraints chris.neale at utoronto.ca
- [gmx-users] How to implement dihedral restraints Mark Abraham
[gmx-users] Pressure variation in NPT ensemble nur avneet
- [gmx-users] Pressure variation in NPT ensemble Mark Abraham
[gmx-users] error after genion Carsten Baldauf
- [gmx-users] error after genion Tsjerk Wassenaar
[gmx-users] How to implement dihedral restraints chris.neale at utoronto.ca
[gmx-users] Re: free energy calculation & TI David Mobley
[gmx-users] PME error in gromacs-3.3.1 Yuhui Li
- [gmx-users] PME error in gromacs-3.3.1 Mark Abraham
- [gmx-users] PME error in gromacs-3.3.1 Mark Abraham
[gmx-users] problem with genbox Li, Yun
- [gmx-users] problem with genbox Mark Abraham
[gmx-users] problem with genbox Li, Yun
- [gmx-users] problem with genbox David van der Spoel
[gmx-users] XRAMA\environment variable\ Bio
- [gmx-users] XRAMA\environment variable\ David van der Spoel
[gmx-users] A problem with grompp Александр Журавлев
- [gmx-users] A problem with grompp David van der Spoel
  - [gmx-users] A problem with grompp Ken Rotondi
    - [gmx-users] A problem with grompp Mark Abraham
[gmx-users] Query to display Gromacs compile time settings? Michael John Hanby
- [gmx-users] Query to display Gromacs compile time settings? Stéphane Téletchéa
- [gmx-users] Query to display Gromacs compile time settings? Mark Abraham
  - [gmx-users] Query to display Gromacs compile time settings? Erik Lindahl
[gmx-users] PME error in gromacs-3.3.1 Yuhui Li
[gmx-users] Query to display Gromacs compile time settings? Michael John Hanby
[gmx-users] how to add a force field or potential fu nction? zzhwise1 at 163.com
- [gmx-users] how to add a force field or potential fu nction? Mark Abraham
[gmx-users] mopac7 files at md.chem.rug.nl Jeffrey Gardner
[gmx-users] Excluding the frozen atoms from all the calculation with Pressure coupling? shaoqingfly1981
[gmx-users] (no subject) Sivashangari Gnanasambandam
- [gmx-users] (no subject) Mark Abraham
[gmx-users] Can we run a NPT simulation with fixed lengths in x and y direction? Hu Zhongqiao
- [gmx-users] Can we run a NPT simulation with fixed lengths in x and y direction? David van der Spoel
  - [gmx-users] Can we run a NPT simulation with fixed lengths inx and y direction? Sivashangari Gnanasambandam
    - [gmx-users] Can we run a NPT simulation with fixed lengths inx and y direction? Tsjerk Wassenaar
    - [gmx-users] Can we run a NPT simulation with fixed lengths inxand y direction? Sivashangari Gnanasambandam
    - [gmx-users] Can we run a NPT simulation with fixed lengths inxand y direction? Tsjerk Wassenaar
    - [gmx-users] Can we run a NPT simulation with fixed lengths inxandy direction? Dallas B. Warren
[gmx-users] g_hbond OZGE ENGIN
- [gmx-users] g_hbond Erik Marklund
  - [gmx-users] g_hbond Diego Enry
- [gmx-users] g_hbond Florian Haberl
  - [gmx-users] g_hbond Erik Marklund
[gmx-users] Launching Replica Exchange MD Bob Johnson
- [gmx-users] Launching Replica Exchange MD Mark Abraham
[gmx-users] g_hbond OZGE ENGIN
- [gmx-users] g_hbond Erik Marklund
[gmx-users] mixing rules for LJ parameters? Nicolas Winter
- [gmx-users] mixing rules for LJ parameters? Mark Abraham
- [gmx-users] mixing rules for LJ parameters? David van der Spoel
- [gmx-users] mixing rules for LJ parameters? Erik Lindahl
  - [gmx-users] mixing rules for LJ parameters? Nicolas Winter
    - [gmx-users] mixing rules for LJ parameters? Erik Lindahl
[gmx-users] LJ question Anthony Cruz Balberdi
[gmx-users] Re: Launching Replica Exchange MD Robert Johnson
[gmx-users] mixing for new LJ parameters Anthony Cruz Balberdi
[gmx-users] merging several trr and edr files Joern Lenz
- [gmx-users] merging several trr and edr files Caterina Arcangeli
  - [gmx-users] merging several trr and edr files Mark Abraham
[gmx-users] how to calculate the area of per lipid in membrane linfu
[gmx-users] how to calculate the area of per lipid in membrane Alan Dodd
[gmx-users] mdrun_mpi not exiting sharath chandra
[gmx-users] g_hbond in/output OZGE ENGIN
- [gmx-users] g_hbond in/output Erik Marklund
[gmx-users] TFE solvent box correafe at iq.usp.br
- [gmx-users] TFE solvent box David van der Spoel
- [gmx-users] TFE solvent box chiradip chatterjee
[gmx-users] Replica Exchange MD Errors Robert Johnson
- [gmx-users] Replica Exchange MD Errors David van der Spoel
- [gmx-users] Replica Exchange MD Errors Mark Abraham
[gmx-users] run gromacs on a single machine with mutiple CPUs Seaclear Theory
- [gmx-users] run gromacs on a single machine with mutiple CPUs Mark Abraham
  - [gmx-users] run gromacs on a single machine with mutiple CPUs Seaclear Theory
    - [gmx-users] run gromacs on a single machine with mutiple CPUs Mark Abraham
    - [gmx-users] run gromacs on a single machine with mutiple CPUs Seaclear Theory
    - [gmx-users] run gromacs on a single machine with mutiple CPUs Yang Ye
    - [gmx-users] run gromacs on a single machine with mutiple CPUs David van der Spoel
    - [gmx-users] run gromacs on a single machine with mutiple CPUs Seaclear Theory
    - [gmx-users] run gromacs on a single machine with mutiple CPUs David van der Spoel
    - [gmx-users] run gromacs on a single machine with mutiple CPUs Seaclear Theory
    - [gmx-users] run gromacs on a single machine with mutiple CPUs Seaclear Theory
    - [gmx-users] run gromacs on a single machine with mutiple CPUs Mark Abraham
- [gmx-users] run gromacs on a single machine with mutiple CPUs Erik Lindahl
  - [gmx-users] run gromacs on a single machine with mutiple CPUs Seaclear Theory
    - [gmx-users] run gromacs on a single machine with mutiple CPUs Martin Höfling
[gmx-users] a small bug? Mu Yuguang (Dr)
- [gmx-users] a small bug? Mark Abraham
[gmx-users] a small bug? Mu Yuguang (Dr)
[gmx-users] do_dssp singh
- [gmx-users] do_dssp Tsjerk Wassenaar
  - [gmx-users] do_dssp David van der Spoel
  - [gmx-users] do_dssp singh
    - [gmx-users] do_dssp David van der Spoel
[gmx-users] limit of number of processors ?? 이 선주
- [gmx-users] limit of number of processors ?? David van der Spoel
[gmx-users] segnentation fault in drug_enzyme_tutorial Robert Kretschmer
- [gmx-users] segnentation fault in drug_enzyme_tutorial David van der Spoel
[gmx-users] initial velocities James Rustad
- [gmx-users] configuration error Cherry Y. Yates
  - [gmx-users] configuration error David van der Spoel
- [gmx-users] initial velocities David van der Spoel
[gmx-users] Can I use more memory to speed up computa tion? intelandamd
- [gmx-users] Can I use more memory to speed up computa tion? David van der Spoel
[gmx-users] -sel option / g_hbond OZGE ENGIN
- [gmx-users] -sel option / g_hbond Erik Marklund
[gmx-users] configuration error Michael John Hanby
- [gmx-users] configuration error Cherry Y. Yates
  - [gmx-users] configuration error Mark Abraham
[gmx-users] starting conformation different priya priya
- [gmx-users] starting conformation different Mark Abraham
  - [gmx-users] starting conformation different Tsjerk Wassenaar
[gmx-users] implicit solvent Dmitriy Golubobsky
- [gmx-users] implicit solvent Mark Abraham
- [gmx-users] implicit solvent David van der Spoel
- [gmx-users] g_wham and tol (tolerance) option Arneh Babakhani
[gmx-users] warning message while using eneconv sunita at chem.iitb.ac.in
- [gmx-users] warning message while using eneconv David van der Spoel
  - [gmx-users] warning message while using eneconv sunita at chem.iitb.ac.in
    - [gmx-users] warning message while using eneconv sunita at chem.iitb.ac.in
    - [gmx-users] warning message while using eneconv David van der Spoel
    - [gmx-users] warning message while using eneconv sunita at chem.iitb.ac.in
    - [gmx-users] warning message while using eneconv David van der Spoel
[gmx-users] reactive flux James Rustad
- [gmx-users] reactive flux David van der Spoel
[gmx-users] Polymers: Shake Problem acorrea at unisa.it
- [gmx-users] Polymers: Shake Problem David van der Spoel
[gmx-users] problem with g_energy tool Veera Krasnenko

Last message date: Sun Dec 31 21:54:41 CEST 2006
Archived on: Sun Dec 31 21:55:22 CEST 2006

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