December 2013 Archives by date

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Starting: Sun Dec 1 04:24:58 CET 2013
Ending: Tue Dec 31 11:55:16 CET 2013
Messages: 567

[gmx-users] Updating GTX670 PCIE speed from 5GT/s to 8GT/s resulted in about 10% speedup of md_run. Henk Neefs
[gmx-users] simulated anealing kiana moghaddam
[gmx-users] simulated anealing kiana moghaddam
[gmx-users] simulated anealing Justin Lemkul
[gmx-users] Umbrella Sampling tutorial shahab shariati
[gmx-users] simulated anealing kiana moghaddam
[gmx-users] Umbrella Sampling tutorial Justin Lemkul
[gmx-users] Umbrella Sampling tutorial shahab shariati
[gmx-users] annealing-npoints Mahboobeh Eslami
[gmx-users] gen_seed Mahboobeh Eslami
[gmx-users] annealing-npoints Justin Lemkul
[gmx-users] Umbrella Sampling tutorial Justin Lemkul
[gmx-users] gen_seed Justin Lemkul
[gmx-users] Umbrella Sampling tutorial shahab shariati
[gmx-users] Gemcitabine topolgy for OPLS Andres Ortega
[gmx-users] pdb2gmx fails because of imaginary "Residue E" kolnkempff
[gmx-users] Umbrella Sampling tutorial Justin Lemkul
[gmx-users] pdb2gmx fails because of imaginary "Residue E" Justin Lemkul
[gmx-users] Umbrella Sampling tutorial Dr. Vitaly Chaban
[gmx-users] retrieve box size from .trr or .tpr Saman Shahriyari
[gmx-users] ATB SERVER Mahboobeh Eslami
[gmx-users] ATB SERVER Mark Abraham
[gmx-users] feedback wanted: dropping CUDA 3.2/4.0 support Szilárd Páll
[gmx-users] Invalid order for directive implicit_genborn_params rdwducl
[gmx-users] Invalid order for directive implicit_genborn_params Justin Lemkul
[gmx-users] umbrella versus constraint in the pulling code Thomas Schlesier
[gmx-users] post in list sergio.panzuela at estudiante.uam.es
[gmx-users] Virtual Sites Brad Van Oosten
[gmx-users] umbrella versus constraint in the pulling code Dr. Vitaly Chaban
[gmx-users] using nopbc is not equal to using pbc with big box dimensions Golshan Hejazi
[gmx-users] using nopbc is not equal to using pbc with big box dimensions Mark Abraham
[gmx-users] Invalid order for directive implicit_genborn_params rdwducl
[gmx-users] using nopbc is not equal to using pbc with big box dimensions Dr. Vitaly Chaban
[gmx-users] GROMACS 4.6.5 is released Mark Abraham
[gmx-users] using nopbc is not equal to using pbc with big box dimensions Golshan Hejazi
[gmx-users] using nopbc is not equal to using pbc with big box dimensions Mark Abraham
[gmx-users] enthalpy and entropy using gromacs Atila Petrosian
[gmx-users] heating kiana moghaddam
[gmx-users] Fwd: using nopbc is not equal to using pbc with big box dimensions Dr. Vitaly Chaban
[gmx-users] Fwd: using nopbc is not equal to using pbc with big box dimensions Mark Abraham
[gmx-users] Atomistic Simulation panzu
[gmx-users] Assertion error A. Gomez-Sicilia
[gmx-users] Atomistic Simulation Hardy, Adam
[gmx-users] Atomistic Simulation Justin Lemkul
[gmx-users] using nopbc is not equal to using pbc with big box dimensions Golshan Hejazi
[gmx-users] heating Justin Lemkul
[gmx-users] using nopbc is not equal to using pbc with big box dimensions Richard Broadbent
[gmx-users] heating Tsjerk Wassenaar
[gmx-users] g_msd -trestart jwillcox at andrew.cmu.edu
[gmx-users] g_msd -trestart Justin Lemkul
[gmx-users] Using several cores for MD production MUSYOKA THOMMAS
[gmx-users] Using several cores for MD production Justin Lemkul
[gmx-users] Using several cores for MD production MUSYOKA THOMMAS
[gmx-users] virtual Site + verlet cuttoff problem Brad Van Oosten
[gmx-users] Using several cores for MD production Justin Lemkul
[gmx-users] Amber to Gromacs conversion Chetan Mahajan
[gmx-users] Amber to Gromacs conversion Barnett, James W.
[gmx-users] Free energy calculations and distance restraints Matteo Aldeghi
[gmx-users] constraint in Production kiana moghaddam
[gmx-users] Atomistic Simulation lloyd riggs
[gmx-users] Virtual Sites Roland Schulz
[gmx-users] Using several cores for MD production Dr. Vitaly Chaban
[gmx-users] Bug #554: pdb2gmx proton naming compliancy Kibalchenko, Mikhail
[gmx-users] Amber to Gromacs conversion Chetan Mahajan
[gmx-users] Amber to Gromacs conversion Chetan Mahajan
[gmx-users] Amber to Gromacs conversion Chetan Mahajan
[gmx-users] Amber to Gromacs conversion Barnett, James W.
[gmx-users] Amber to Gromacs conversion Chetan Mahajan
[gmx-users] Amber to Gromacs conversion Barnett, James W.
[gmx-users] out of disk space error vaani
[gmx-users] out of disk space error Chandan Choudhury
[gmx-users] out of disk space error vaani
[gmx-users] REMD Shine A
[gmx-users] out of disk space error Chandan Choudhury
[gmx-users] heating kiana moghaddam
[gmx-users] out of disk space error vaani
[gmx-users] out of disk space error Chandan Choudhury
[gmx-users] out of disk space error vaani
[gmx-users] out of disk space error vaani
[gmx-users] Updating GTX670 PCIE speed from 5GT/s to 8GT/s resulted in about 10% speedup of md_run. Henk Neefs
[gmx-users] out of disk space error vaani
[gmx-users] Updating GTX670 PCIE speed from 5GT/s to 8GT/s resulted in about 10% speedup of md_run. Szilárd Páll
[gmx-users] heating rajat desikan
[gmx-users] How to make OPLS forcefield? Pham Kim
[gmx-users] out of disk space error amin at imtech.res.in
[gmx-users] GROMACS 4.6.5 is released João Henriques
[gmx-users] out of disk space error vaani
[gmx-users] Atomistic Simulation panzu
[gmx-users] reproducing results of an old article from Daura et al. Lalita Shaki
[gmx-users] out of disk space error amin at imtech.res.in
[gmx-users] Fwd: Warning while loading .gro generated from .pdb with pdb2gmx Pacho Ramos
[gmx-users] Warning while loading .gro generated from .pdb with pdb2gmx Pacho Ramos
[gmx-users] rcoulomb, rvdw and rlist value kiana moghaddam
[gmx-users] Atomistic Simulation panzu
[gmx-users] rcoulomb, rvdw and rlist values kiana moghaddam
[gmx-users] heating Dr. Vitaly Chaban
[gmx-users] rcoulomb, rvdw and rlist values Dr. Vitaly Chaban
[gmx-users] rcoulomb, rvdw and rlist values jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] heating Tsjerk Wassenaar
[gmx-users] constraint in Production Justin Lemkul
[gmx-users] heating rajat desikan
[gmx-users] Bug #554: pdb2gmx proton naming compliancy Justin Lemkul
[gmx-users] How to make OPLS forcefield? Justin Lemkul
[gmx-users] out of disk space error Justin Lemkul
[gmx-users] Fwd: Warning while loading .gro generated from .pdb with pdb2gmx Justin Lemkul
[gmx-users] Atomistic Simulation Justin Lemkul
[gmx-users] GROMACS 4.6.5 is released Szilárd Páll
[gmx-users] Atomistic Simulation panzu
[gmx-users] Atomistic Simulation panzu
[gmx-users] Atomistic Simulation Justin Lemkul
[gmx-users] Atomistic Simulation jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Atomistic Simulation Carsten Kutzner
[gmx-users] Atomistic Simulation Ricardo O. S. Soares
[gmx-users] Atomistic Simulation Hardy, Adam
[gmx-users] deformation in cnt Atila Petrosian
[gmx-users] Atomistic Simulation panzu
[gmx-users] deformation in cnt Justin Lemkul
[gmx-users] Atomistic Simulation Justin Lemkul
[gmx-users] force field for prodrg server Mahboobeh Eslami
[gmx-users] force field for prodrg server Justin Lemkul
[gmx-users] deformation in cnt Atila Petrosian
[gmx-users] Fwd: Warning while loading .gro generated from .pdb with pdb2gmx Pacho Ramos
[gmx-users] GROMACS 4.6.5 is released João Henriques
[gmx-users] atom name - topology Steven Neumann
[gmx-users] deformation in cnt Justin Lemkul
[gmx-users] force field for prodrg server Justin Lemkul
[gmx-users] flags for internal coordinates restraints gromacs query
[gmx-users] Fwd: Warning while loading .gro generated from .pdb with pdb2gmx Justin Lemkul
[gmx-users] atom name - topology Justin Lemkul
[gmx-users] force field for prodrg server Mahboobeh Eslami
[gmx-users] Updating GTX670 PCIE speed from 5GT/s to 8GT/s resulted in about 10% speedup of md_run. Henk Neefs
[gmx-users] out of disk space error vaani
[gmx-users] out of disk space error bipin singh
[gmx-users] GROMACS 4.6.5 is released Szilárd Páll
[gmx-users] GROMACS 4.6.5 is released João Henriques
[gmx-users] Atomistic Simulation panzu
[gmx-users] enthalpy and entropy using gromacs Atila Petrosian
[gmx-users] atom name - topology Steven Neumann
[gmx-users] Updating GTX670 PCIE speed from 5GT/s to 8GT/s resulted in about 10% speedup of md_run. Szilárd Páll
[gmx-users] segment fault when using editconf sunyeping
[gmx-users] question Andrew Bostick
[gmx-users] Atomistic Simulation Justin Lemkul
[gmx-users] atom name - topology Justin Lemkul
[gmx-users] segment fault when using editconf Justin Lemkul
[gmx-users] question Justin Lemkul
[gmx-users] atom name - topology Steven Neumann
[gmx-users] atom name - topology Steven Neumann
[gmx-users] question jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] hydrogen vibration leads to unphysical result tnle
[gmx-users] exclusions Steven Neumann
[gmx-users] exclusions Justin Lemkul
[gmx-users] exclusions Steven Neumann
[gmx-users] exclusions Steven Neumann
[gmx-users] exclusions Justin Lemkul
[gmx-users] exclusions Steven Neumann
[gmx-users] exclusions Justin Lemkul
[gmx-users] velocity generation kiana moghaddam
[gmx-users] exclusions Steven Neumann
[gmx-users] exclusions Justin Lemkul
[gmx-users] velocity generation kiana moghaddam
[gmx-users] velocity generation Justin Lemkul
[gmx-users] GROMACS 5.0-beta1 is released! Mark Abraham
[gmx-users] exclusions Steven Neumann
[gmx-users] GROMACS 5.0-beta1 is released! Alexey Shvetsov
[gmx-users] g_msd in combination with -mol -commm Alberto Duepietre
[gmx-users] GROMACS 5.0-beta1 is released! Gianluca Interlandi
[gmx-users] GROMACS 5.0-beta1 is released! Michael Shirts
[gmx-users] GROMACS 5.0-beta1 is released! Yorquant Wang
[gmx-users] GROMACS 5.0-beta1 is released! Szilárd Páll
[gmx-users] exclusions Steven Neumann
[gmx-users] question Andrew Bostick
[gmx-users] fourierspacing value kiana moghaddam
[gmx-users] Fwd: How can i run my system successfully? bahareh khanoom
[gmx-users] Fwd: How can i run my system successfully? bahareh.ghasemipoor at gmail.com
[gmx-users] GROMACS 5.0-beta1 is released! Ricardo O. S. Soares
[gmx-users] exclusions Steven Neumann
[gmx-users] GROMACS 5.0-beta1 is released! David van der Spoel
[gmx-users] exclusions jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] exclusions Steven Neumann
[gmx-users] velocity generation Justin Lemkul
[gmx-users] Fwd: Normal Mode Analysis Sathish Kumar
[gmx-users] exclusions jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] exclusions Steven Neumann
[gmx-users] GROMACS 5.0-beta1 is released! Ricardo O. S. Soares
[gmx-users] Typo in oplsaa.ff/aminoacids.rtp Thomas Schlesier
[gmx-users] Bug in pdb2gmx: terminal COOH in GROMOS force fields Thomas Schlesier
[gmx-users] Bug in pdb2gmx: terminal COOH in GROMOS force fields David van der Spoel
[gmx-users] OPLS force field issue Ehsan Sadeghi
[gmx-users] exclusions Justin Lemkul
[gmx-users] Fwd: How can i run my system successfully? Justin Lemkul
[gmx-users] question Justin Lemkul
[gmx-users] OPLS force field issue Justin Lemkul
[gmx-users] OPLS force field issue Thomas Schlesier
[gmx-users] Fwd: How can i run my system successfully? bahareh khanoom
[gmx-users] pressure average kiana moghaddam
[gmx-users] average of pressure kiana moghaddam
[gmx-users] end capping Shine A
[gmx-users] Fwd: How can i run my system successfully? Justin Lemkul
[gmx-users] pressure average Justin Lemkul
[gmx-users] end capping Justin Lemkul
[gmx-users] end capping XAvier Periole
[gmx-users] A problem arising from tabulated potentials and virtual sites xiaowu759
[gmx-users] What does it mean that particle decomposition does not support checkpointing? Andrew DeYoung
[gmx-users] charge correction in topology file from PRODRG Mahboobeh Eslami
[gmx-users] the crashed run Mahboobeh Eslami
[gmx-users] the crashed run jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] charge correction in topology file from PRODRG XAvier Periole
[gmx-users] Fw: the crashed run Mahboobeh Eslami
[gmx-users] Charge correction PME Djamila
[gmx-users] load imbalance in multiple GPU simulations yunshi11 .
[gmx-users] Fwd: How can i run my system successfully? bahareh khanoom
[gmx-users] When crystal dimension is less than rcoulomb and rlist Golshan Hejazi
[gmx-users] When crystal dimension is less than rcoulomb and rlist David van der Spoel
[gmx-users] charge correction in topology file from PRODRG Justin Lemkul
[gmx-users] Fw: the crashed run Justin Lemkul
[gmx-users] Fwd: How can i run my system successfully? Justin Lemkul
[gmx-users] load imbalance in multiple GPU simulations Szilárd Páll
[gmx-users] load imbalance in multiple GPU simulations yunshi11 .
[gmx-users] load imbalance in multiple GPU simulations Szilárd Páll
[gmx-users] Compilation issue with F77_FUNC functions? Michael Shirts
[gmx-users] Compilation issue with F77_FUNC functions? Roland Schulz
[gmx-users] Compilation issue with F77_FUNC functions? Michael Shirts
[gmx-users] Compilation issue with F77_FUNC functions? Michael Shirts
[gmx-users] Fwd: Normal Mode Analysis Sathish Kumar
[gmx-users] Fw: the crashed run Mahboobeh Eslami
[gmx-users] charge correction in topology file from PRODRG Mahboobeh Eslami
[gmx-users] charge correction in topology file from PRODRG Mahboobeh Eslami
[gmx-users] simulation using tabulated dihedral potentials. Chandan Choudhury
[gmx-users] redmine account Patrick Fuchs
[gmx-users] Compilation issue with F77_FUNC functions? Mark Abraham
[gmx-users] simulation using tabulated dihedral potentials. Mark Abraham
[gmx-users] simulation using tabulated dihedral potentials. Chandan Choudhury
[gmx-users] simulation using tabulated dihedral potentials. Justin Lemkul
[gmx-users] Regarding Gromacs 5.0 Beta1 release bipin singh
[gmx-users] simulation using tabulated dihedral potentials. Chandan Choudhury
[gmx-users] Regarding Gromacs 5.0 Beta1 release Michael Shirts
[gmx-users] segmentation fault - orientation restraints - mdrun_mpi(init_orires+0x7f8) [0x7abdf8] Alistair Bailey
[gmx-users] Regarding Gromacs 5.0 Beta1 release bipin singh
[gmx-users] 3 GPUs much faster than 2 GPUs with GROMACS-4.6.2 ??? yunshi11 .
[gmx-users] 3 GPUs much faster than 2 GPUs with GROMACS-4.6.2 ??? David van der Spoel
[gmx-users] 3 GPUs much faster than 2 GPUs with GROMACS-4.6.2 ??? yunshi11 .
[gmx-users] why it is symmetric Albert
[gmx-users] OPLS force field issue Ehsan Sadeghi
[gmx-users] redmine account Roland Schulz
[gmx-users] segmentation fault - orientation restraints - mdrun_mpi(init_orires+0x7f8) [0x7abdf8] Mark Abraham
[gmx-users] What does it mean that particle decomposition does not support checkpointing? Mark Abraham
[gmx-users] how to set B-state locations for absolute position restraints while doing FEP computations Christopher Neale
[gmx-users] Computing the energy of a crystal unitcell Golshan Hejazi
[gmx-users] pressure based replica exchange Jianguo Li
[gmx-users] Computing the energy of a crystal unitcell David van der Spoel
[gmx-users] Amber to Gromacs conversion Chetan Mahajan
[gmx-users] redmine account Patrick Fuchs
[gmx-users] deformation in cnt Atila Petrosian
[gmx-users] pressure based replica exchange João Henriques
[gmx-users] Trouble running 4.6.4. on cpu+gpu but not on gpu alone rajat desikan
[gmx-users] pressure based replica exchange Mark Abraham
[gmx-users] simulation using tabulated dihedral potentials. Chandan Choudhury
[gmx-users] Trouble running 4.6.4. on cpu+gpu but not on gpu alone Carsten Kutzner
[gmx-users] deformation in cnt Dr. Vitaly Chaban
[gmx-users] Normal Mode Analysis with Gromacs 4.6 mcfc1301
[gmx-users] Fwd: Normal Mode Analysis Joaquim Rui de Castro Rodrigues
[gmx-users] what is the mean sar, st, pi, gar and hct of gbsa.itp? C.H. Kim
[gmx-users] ligand covalently bond with the protein aixintiankong
[gmx-users] Fwd: Normal Mode Analysis Sathish Kumar
[gmx-users] what is the mean sar, st, pi, gar and hct of gbsa.itp? Justin Lemkul
[gmx-users] ligand covalently bond with the protein Justin Lemkul
[gmx-users] why it is symmetric Justin Lemkul
[gmx-users] OPLS force field issue Justin Lemkul
[gmx-users] simulation using tabulated dihedral potentials. Justin Lemkul
[gmx-users] deformation in cnt Justin Lemkul
[gmx-users] Strange trjconv error rajat desikan
[gmx-users] Strange trjconv error Justin Lemkul
[gmx-users] umbrella versus constraint in the pulling code Thomas Schlesier
[gmx-users] Computing the "energy of interaction" Golshan Hejazi
[gmx-users] constraining protein in the box Shine A
[gmx-users] constraining protein in the box Justin Lemkul
[gmx-users] constraining protein in the box jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] simulation using tabulated dihedral potentials. Mark Abraham
[gmx-users] ligand covalently bond with the protein aixintiankong
[gmx-users] ligand covalently bond with the protein Justin Lemkul
[gmx-users] Strange trjconv error rajat desikan
[gmx-users] deformation in cnt Atila Petrosian
[gmx-users] Strange trjconv error Justin Lemkul
[gmx-users] deformation in cnt Justin Lemkul
[gmx-users] deformation in cnt Atila Petrosian
[gmx-users] deformation in cnt Justin Lemkul
[gmx-users] Installing Gromacs 4.6.3 using Cygwin chem grad
[gmx-users] Regarding relative free energy calculation bipin singh
[gmx-users] g_tcaf issue Jones de Andrade
[gmx-users] editconf and "conect" option Steve
[gmx-users] editconf and "conect" option David van der Spoel
[gmx-users] Compilation issue with F77_FUNC functions? Michael Shirts
[gmx-users] pressure based replica exchange Jianguo Li
[gmx-users] pressure based replica exchange Michael Shirts
[gmx-users] Normal Mode Analysis with Gromacs 4.6 mcfc1301
[gmx-users] Trouble with the command "g_x2top" Felix Weng
[gmx-users] Trouble with the command "g_x2top" .翁偉翔
[gmx-users] Installing Gromacs 4.6.3 using Cygwin Mirco Wahab
[gmx-users] Normal Mode Analysis with Gromacs 4.6 Mark Abraham
[gmx-users] pressure based replica exchange Mark Abraham
[gmx-users] pressure based replica exchange Thomas Evangelidis
[gmx-users] Creating a topology file for small molecules Felix Weng
[gmx-users] Creating a topology file for small molecules Alan
[gmx-users] g_tcaf issue Jones de Andrade
[gmx-users] Distance restraints does not work? Emma Ahlstrand
[gmx-users] Trouble with the command "g_x2top" Justin Lemkul
[gmx-users] Distance restraints does not work? Justin Lemkul
[gmx-users] Distance restraints does not work? Christopher Neale
[gmx-users] modifying LJ interactions in Hamiltonian REMD Jens Kahlen
[gmx-users] pressure based replica exchange Jianguo Li
[gmx-users] pressure based replica exchange Jianguo Li
[gmx-users] pressure based replica exchange Michael Shirts
[gmx-users] Pressure coupling constants kpsanto
[gmx-users] Pressure coupling constants Michael Shirts
[gmx-users] OPLS force field parameters Ehsan Sadeghi
[gmx-users] editconf and "conect" option Steve
[gmx-users] Running gromacs 4.6.5 on BGQ didymos
[gmx-users] Acpype charge kiana moghaddam
[gmx-users] Acpype charge Alan
[gmx-users] Pressure coupling constants kpsanto
[gmx-users] Running gromacs 4.6.5 on BGQ Mark Abraham
[gmx-users] Pressure coupling constants Michael Shirts
[gmx-users] OPLS force field parameters Justin Lemkul
[gmx-users] Pressure coupling constants kpsanto
[gmx-users] Pressure coupling constants Michael Shirts
[gmx-users] Calculating atom charges for ester pp0ta187
[gmx-users] MGMS-DS: Molecular Modelling Workshop 2014 in Erlangen, Germany Harald Lanig
[gmx-users] Calculating atom charges for ester Justin Lemkul
[gmx-users] Pressure coupling constants kpsanto
[gmx-users] Calculating atom charges for ester pp0ta187
[gmx-users] Calculating atom charges for ester rajat desikan
[gmx-users] Installing Gromacs 4.6.3 using Cygwin chem grad
[gmx-users] OPLS force field parameters Ehsan Sadeghi
[gmx-users] OPLS force field parameters Justin Lemkul
[gmx-users] OPLS force field parameters Ehsan Sadeghi
[gmx-users] g_tcaf issue Jones de Andrade
[gmx-users] Installing Gromacs 4.6.3 using Cygwin Mirco Wahab
[gmx-users] Installing Gromacs 4.6.3 using Cygwin chem grad
[gmx-users] Installing Gromacs 4.6.3 using Cygwin Mirco Wahab
[gmx-users] Installing Gromacs 4.6.3 using Cygwin Justin Lemkul
[gmx-users] g_tcaf issue Justin Lemkul
[gmx-users] Fw: Error in extendig md run in gromacs Keerthana S.P Periasamy
[gmx-users] Fw: Error in extendig md run in gromacs Chandan Choudhury
[gmx-users] Fw: Error in extendig md run in gromacs Mark Abraham
[gmx-users] Doubt in free energy calculation options bipin singh
[gmx-users] missing residues in pdb file delara aghaie
[gmx-users] missing residues in pdb file Justin Lemkul
[gmx-users] question_gromacs Andrew Bostick
[gmx-users] Bin files of g_sham Ankita Naithani
[gmx-users] question_gromacs Justin Lemkul
[gmx-users] How to find the mutation effect? xiao
[gmx-users] How to find the mutation effect? yunshi11 .
[gmx-users] How to find the mutation effect? Justin Lemkul
[gmx-users] How to find the mutation effect? jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Bin files of g_sham lloyd riggs
[gmx-users] fractional charge ansuman at physics.iisc.ernet.in
[gmx-users] Berendsen and Parrinello-Rahman Mahboobeh Eslami
[gmx-users] tutorial for relative free energy calculations Asaf Farhi
[gmx-users] Distance restraints does not work? Emma Ahlstrand
[gmx-users] How to find the mutation effect? Thales Kronenberger
[gmx-users] fractional charge Justin Lemkul
[gmx-users] MM/GBSA and MM/PBSA in gromacs module Arunima Shilpi
[gmx-users] Pressure coupling in NPT equilibration step Mahboobeh Eslami
[gmx-users] Fw: Pressure coupling in NPT equilibration step Mahboobeh Eslami
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Lutz Maibaum
[gmx-users] OPLS force field issue.... Sidath Wijesinghe
[gmx-users] Installing Gromacs 4.6.3 using Cygwin chem grad
[gmx-users] OPLS force field issue.... Justin Lemkul
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Justin Lemkul
[gmx-users] Fw: Pressure coupling in NPT equilibration step Mark Abraham
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Ollila Samuli
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Patrick Fuchs
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Mirco Wahab
[gmx-users] Pressure coupling in NPT equilibration step Justin Lemkul
[gmx-users] OPLS force field issue.... Sidath Wijesinghe
[gmx-users] OPLS force field issue.... Justin Lemkul
[gmx-users] Berendsen and Parrinello-Rahman Justin Lemkul
[gmx-users] MM/GBSA and MM/PBSA in gromacs module dxli75 at hotmail.com
[gmx-users] OPLS force field issue.... sidath1
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Patrick Fuchs
[gmx-users] Bin files of g_sham Ankita Naithani
[gmx-users] Bin files of g_sham Ankita Naithani
[gmx-users] OPLS force field issue.... Justin Lemkul
[gmx-users] OPLS force field issue.... Sidath Wijesinghe
[gmx-users] OPLS force field issue.... Justin Lemkul
[gmx-users] OPLS force field issue.... Sidath Wijesinghe
[gmx-users] Bin files of g_sham lloyd riggs
[gmx-users] RDF around cylinder Steven Neumann
[gmx-users] time step in coarse-grained Steven Neumann
[gmx-users] selection around circle jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Lutz Maibaum
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Lutz Maibaum
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Mark Abraham
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Mirco Wahab
[gmx-users] Pressure coupling in NPT equilibration step Michael Shirts
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Lutz Maibaum
[gmx-users] selection around circle Justin Lemkul
[gmx-users] selection around circle jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] selection around circle Justin Lemkul
[gmx-users] selection around circle Venkat Reddy
[gmx-users] selection around circle jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Bin files of g_sham Ankita Naithani
[gmx-users] selection around circle Justin Lemkul
[gmx-users] About free energy Methods for Memebrane-protein Calculation vidhya sankar
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Sabine Reisser
[gmx-users] About free energy Methods for Memebrane-protein Calculation Justin Lemkul
[gmx-users] g_tcaf issue Jones de Andrade
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Lutz Maibaum
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Ollila Samuli
[gmx-users] table-extension distance appears to be over-ridden by .mdp file cut-off values Elizabeth Ploetz
[gmx-users] Bin files of g_sham jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] table-extension distance appears to be over-ridden by .mdp file cut-off values ploetz
[gmx-users] g_tcaf issue Justin Lemkul
[gmx-users] table-extension distance appears to be over-ridden by .mdp file cut-off values Justin Lemkul
[gmx-users] OPLS force field issue.... Sidath Wijesinghe
[gmx-users] OPLS force field issue.... sidath1
[gmx-users] OPLS force field issue.... Justin Lemkul
[gmx-users] OPLS force field issue.... Sidath Wijesinghe
[gmx-users] Bin files of g_sham lloyd riggs
[gmx-users] OPLS force field issue.... Justin Lemkul
[gmx-users] OPLS force field issue.... Sidath Wijesinghe
[gmx-users] Restarting crashed run Nidhi Katyal
[gmx-users] OpenMM Compatibility issues with GPU build Seera Suryanarayana
[gmx-users] Bin files of g_sham Ankita Naithani
[gmx-users] RMSD per residue Saman Shahriyari
[gmx-users] converting .xpm to .eps Nidhi Jatana
[gmx-users] RMSD per residue Nidhi Jatana
[gmx-users] Fwd: converting .xpm to .eps Nidhi Jatana
[gmx-users] Bin files of g_sham bipin singh
[gmx-users] Restarting crashed run jkrieger at mrc-lmb.cam.ac.uk
[gmx-users] Restarting crashed run bipin singh
[gmx-users] Fwd: converting .xpm to .eps bipin singh
[gmx-users] MM/GBSA and MM/PBSA in gromacs module bipin singh
[gmx-users] RMSD per residue Justin Lemkul
[gmx-users] OpenMM Compatibility issues with GPU build Justin Lemkul
[gmx-users] OPLS force field issue.... Justin Lemkul
[gmx-users] entropy term in binding free energy calculation sunyeping
[gmx-users] converting .xpm to .eps Carsten Kutzner
[gmx-users] OpenMM Compatibility issues with GPU build Szilárd Páll
[gmx-users] bead-spring polymer and silver NP MarcoB
[gmx-users] Implicit solvation: nonpolar term? rdwducl
[gmx-users] Implicit solvation: nonpolar term? Justin Lemkul
[gmx-users] Implicit solvation: nonpolar term? rdwducl
[gmx-users] Implicit solvation: nonpolar term? Justin Lemkul
[gmx-users] Implicit solvation: nonpolar term? Robert Darkins
[gmx-users] converting .xpm to .eps Nidhi Jatana
[gmx-users] How to process D-amino acid peptide? hummingbird
[gmx-users] converting .xpm to .eps Hector Manuel Manzanilla Granados
[gmx-users] How to process D-amino acid peptide? David van der Spoel
[gmx-users] converting .xpm to .eps Carsten Kutzner
[gmx-users] converting .xpm to .eps bipin singh
[gmx-users] How to process D-amino acid peptide? Erik Lindahl
[gmx-users] How to process D-amino acid peptide? Erik Lindahl
[gmx-users] converting .xpm to .eps Nidhi Jatana
[gmx-users] converting .xpm to .eps Carsten Kutzner
[gmx-users] converting .xpm to .eps Nidhi Jatana
[gmx-users] converting .xpm to .eps bipin singh
[gmx-users] converting .xpm to .eps Nidhi Jatana
[gmx-users] Reg: Broken link on free energy calculations by David Mobely Vinothkumar Mohanakrishnan
[gmx-users] Reg: Broken link on free energy calculations by David Mobely Vinothkumar Mohanakrishnan
[gmx-users] converting .xpm to .eps bipin singh
[gmx-users] -vsite and protein-ligand simulations Alec Zander
[gmx-users] Implicit solvation: nonpolar term? Justin Lemkul
[gmx-users] Abot Free energy methods in gromacs vidhya sankar
[gmx-users] table-extension distance appears to be over-ridden by .mdp file cut-off values ploetz
[gmx-users] table-extension distance appears to be over-ridden by .mdp file cut-off values Justin Lemkul
[gmx-users] Abot Free energy methods in gromacs Justin Lemkul
[gmx-users] -vsite and protein-ligand simulations unitALX
[gmx-users] -vsite and protein-ligand simulations Justin Lemkul
[gmx-users] table-extension distance appears to be over-ridden by .mdp file cut-off values Elizabeth Ploetz
[gmx-users] OPLS force field issue.... Sidath Wijesinghe
[gmx-users] OPLS force field issue.... Justin Lemkul
[gmx-users] -vsite and protein-ligand simulations Justin Lemkul
[gmx-users] How to use AMBER99sb and GAFF force fields for different parts of ONE molecule? Thomas Schlesier
[gmx-users] OPLS force field issue.... Sidath Wijesinghe
[gmx-users] -vsite and protein-ligand simulations unitALX
[gmx-users] hanging regression test with MPI-enabled GROMACS v4.6.1 or v4.6.5 (GCC/OpenMPI/OpenBLAS/FFTW) Kenneth Hoste
[gmx-users] -vsite and protein-ligand simulations Justin Lemkul
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Patrick Fuchs
[gmx-users] How to process D-amino acid peptide? hummingbird
[gmx-users] Bin files of g_sham lloyd riggs
[gmx-users] g_order shahab shariati
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Mirco Wahab
[gmx-users] conversion of X,Y,Z + velocities to *.trr Rasoul Nasiri
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Lutz Maibaum
[gmx-users] conversion of X,Y,Z + velocities to *.trr Tsjerk Wassenaar
[gmx-users] g_order shahab shariati
[gmx-users] conversion of X,Y,Z + velocities to *.trr Rasoul Nasiri
[gmx-users] hanging regression test with MPI-enabled GROMACS v4.6.1 or v4.6.5 (GCC/OpenMPI/OpenBLAS/FFTW) Kenneth Hoste
[gmx-users] conversion of X,Y,Z + velocities to *.trr Mark Abraham
[gmx-users] hanging regression test with MPI-enabled GROMACS v4.6.1 or v4.6.5 (GCC/OpenMPI/OpenBLAS/FFTW) Mark Abraham
[gmx-users] conversion of X,Y,Z + velocities to *.trr Tsjerk Wassenaar
[gmx-users] conversion of X,Y,Z + velocities to *.trr Rasoul Nasiri
[gmx-users] MTTK with double precision GROMACS khaos
[gmx-users] polymer-topology generation decaiyu
[gmx-users] polymer-topology generation Justin Lemkul
[gmx-users] conversion of X,Y,Z + velocities to *.trr Mark Abraham
[gmx-users] Potential energy calculations virk
[gmx-users] Potential energy calculations lloyd riggs
[gmx-users] Potential energy calculations Robert Darkins
[gmx-users] Potential energy calculations virk
[gmx-users] Potential energy calculations virk
[gmx-users] Potential energy calculations Justin Lemkul
[gmx-users] MTTK with double precision GROMACS Michael Shirts
[gmx-users] N-H order parameter Ahmet yıldırım
[gmx-users] Calculating the displacement of an atom QUERY rbbioinfo
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Szilárd Páll
[gmx-users] Potential energy calculations virk
[gmx-users] GridMAT-MD & gnuplot shahab shariati
[gmx-users] GridMAT-MD & gnuplot Justin Lemkul
[gmx-users] Calculating the displacement of an atom QUERY Justin Lemkul
[gmx-users] bug in aminoacids.c.tdb (gromos 54a7) ? fciocco
[gmx-users] bug in aminoacids.c.tdb (gromos 54a7) ? Tsjerk Wassenaar
[gmx-users] pdb2gmx gives topol.top without values for bonds angles and dihedrals. David Saez
[gmx-users] pdb2gmx gives topol.top without values for bonds angles and dihedrals. Justin Lemkul
[gmx-users] pdb2gmx gives topol.top without values for bonds angles and dihedrals. David Saez
[gmx-users] how to add distance(and angle) restraint between ligand and protein performing free energy calculation decoupling ligand atoms atsutoshi.okabe at takeda.com
[gmx-users] question regarding free energy calculations Asaf Farhi
[gmx-users] Potential energy calculations lloyd riggs
[gmx-users] Potential energy calculations lloyd riggs
[gmx-users] Parrinello-Rahman barostat: temperature and potential energy depend on tau_p Andrey Frolov
[gmx-users] Potential energy calculations Justin Lemkul
[gmx-users] question regarding free energy calculations Justin Lemkul
[gmx-users] question regarding free energy calculations bipin singh
[gmx-users] g_spatial: merging solvent ond solute:::need some distance srinivasa rao lanke
[gmx-users] Potential energy calculations lloyd riggs
[gmx-users] g_spatial: merging solvent ond solute:::need some distance srinivasa rao lanke
[gmx-users] g_spatial: merging solvent ond solute:::need some distance srinivasa rao lanke
[gmx-users] g_spatial: merging solvent ond solute:::need some distance srinivasa rao lanke
[gmx-users] g_spatial: merging solvent ond solute:::need some distance srinivasa rao lanke
[gmx-users] g_spatial: merging solvent ond solute:::need some distance Christopher Neale
[gmx-users] g_spatial: merging solvent ond solute:::need some distance srinivasa rao lanke
[gmx-users] simulation using tabulated dihedral potentials. Chandan Choudhury
[gmx-users] Potential energy Ali Alizadeh
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Lutz Maibaum
[gmx-users] Potential energy calculations Justin Lemkul
[gmx-users] Potential energy Justin Lemkul
[gmx-users] Potential energy calculations lloyd riggs
[gmx-users] g_spatial: merging solvent ond solute:::need some distance srinivasa rao lanke
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Lutz Maibaum
[gmx-users] Potential energy Ali Alizadeh
[gmx-users] oplsaa for graphene Tom
[gmx-users] MD simulation of lipid bilayers Andrew Bostick
[gmx-users] Potential energy Justin Lemkul
[gmx-users] MD simulation of lipid bilayers Justin Lemkul
[gmx-users] g_spatial: merging solvent ond solute:::need some distance Christopher Neale
[gmx-users] g_dist Andrew Bostick
[gmx-users] radial distribution function of fullerene COM and O of water mali
[gmx-users] g_dist Justin Lemkul
[gmx-users] radial distribution function of fullerene COM and O of water Justin Lemkul
[gmx-users] Gromos DPPC bilayer: different results for 4.0.7 and 4.6.5 Szilárd Páll
[gmx-users] GROMACS zip file? Christian Wagner
[gmx-users] GROMACS zip file? Justin Lemkul
[gmx-users] Restarting a crashed run vaani
[gmx-users] Restarting a crashed run bharat gupta
[gmx-users] Need help for the free energy calculation. Rui Zhang
[gmx-users] Density profile for COM of residues Ali Alizadeh
[gmx-users] radial distribution function of fullerene COM and O of water Pratiti Bhadra
[gmx-users] Why some dihedrals have multiple parameters David Saez
[gmx-users] Why some dihedrals have multiple parameters Justin Lemkul
[gmx-users] Density profile for COM of residues, Ali Alizadeh
[gmx-users] radial distribution function of fullerene COM and O of water Pratiti Bhadra
[gmx-users] radial distribution function of fullerene COM and O of water abhijit Kayal
[gmx-users] Density profile for COM of residues, Hamid
[gmx-users] g_cluster Gromos method Archana Sonawani-Jagtap
[gmx-users] Density profile for COM of residues Ali Alizadeh

Last message date: Tue Dec 31 11:55:16 CET 2013
Archived on: Tue Dec 31 11:55:17 CET 2013

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