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Re: [gmx-users] for help about reading xtc file
Mark Abraham
Re: [gmx-users] for help about reading xtc file
Xu, Yechuan
Re: [gmx-users] for help about reading xtc file
Mark Abraham
[gmx-users] Partial incompatibility of pdb2gmx with 4 character residue names?
Joerg Sauter
Re: [gmx-users] Partial incompatibility of pdb2gmx with 4 character residue names?
Mark Abraham
Re: [gmx-users] Partial incompatibility of pdb2gmx with 4 character residue names?
Joerg Sauter
[gmx-users] LINCS Constraints - all-bonds or h-bonds?
Barnett, James W.
Re: [gmx-users] LINCS Constraints - all-bonds or h-bonds?
Michael Shirts
Re: [gmx-users] LINCS Constraints - all-bonds or h-bonds?
Erik Marklund
[gmx-users] what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?
grita
Re: [gmx-users] what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?
Justin Lemkul
[gmx-users] Re: what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?
grita
Re: [gmx-users] Re: what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?
Justin Lemkul
[gmx-users] Re: what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?
grita
Re: [gmx-users] Re: what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?
massimo sandal
[gmx-users] Re: what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?
grita
Re: [gmx-users] Re: what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?
Justin Lemkul
[gmx-users] Re: what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?
grita
Re: [gmx-users] Re: what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?
Richard Broadbent
[gmx-users] Re: what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?
grita
Re: [gmx-users] Re: what is sigma in gromacs? the radius of a sphere or the diameter of a sphere?
massimo sandal
[gmx-users] Running g_tune_pme on a BlueGene/Q cluster
Jernej Zidar
Re: [gmx-users] Running g_tune_pme on a BlueGene/Q cluster
Mark Abraham
[gmx-users] GPU metadynamics
Albert
Re: [gmx-users] GPU metadynamics
Jacopo Sgrignani
Re: [gmx-users] GPU metadynamics
Albert
[gmx-users] "Sign convention" g_energy total energies
gg jj
Re: [gmx-users] "Sign convention" g_energy total energies
Justin Lemkul
[gmx-users] All molecules being coupled for free energy of self solvation simulation
Brittany Zimmerman
[gmx-users] Re: All molecules being coupled for free energy of self solvation simulation
Brittany Zimmerman
[gmx-users] charmm36 proteins
Dina Mirijanian
[gmx-users] charmm36 proteins
Christopher Neale
Re: [gmx-users] charmm36 proteins
Justin Lemkul
Re: [gmx-users] charmm36 proteins
Dina Mirijanian
[gmx-users] plans for mdrun features to deprecate in GROMACS 5.0
Mark Abraham
Re: [gmx-users] plans for mdrun features to deprecate in GROMACS 5.0
rajat desikan
Re: [gmx-users] plans for mdrun features to deprecate in GROMACS 5.0
Mark Abraham
[gmx-users] Re: plans for mdrun features to deprecate in GROMACS 5.0
Mark Abraham
[gmx-users] how can we control output ?
Albert
Re: [gmx-users] how can we control output ?
Justin Lemkul
[gmx-users] gromacs-4.5.5 cpmd QM/MM versions
tarak karmakar
[gmx-users] Yet another question about what force field to use
Pedro Lacerda
Re: [gmx-users] Yet another question about what force field to use
Justin Lemkul
[gmx-users] Unkwown Keyword HILLS
Albert
[gmx-users] Re: Unkwown Keyword HILLS
Albert
Re: [gmx-users] Re: Unkwown Keyword HILLS
Michael Shirts
Re: [gmx-users] Re: Unkwown Keyword HILLS
Michael Shirts
Re: [gmx-users] Re: Unkwown Keyword HILLS
Albert
[gmx-users] VDW switched off in CHARMM tip3p model
Weilong Zhao
Re: [gmx-users] VDW switched off in CHARMM tip3p model
Mark Abraham
[gmx-users] VDW switched off in CHARMM tip3p model
Christopher Neale
[gmx-users] Re: VDW switched off in CHARMM tip3p model
qiuxing
Re: [gmx-users] VDW switched off in CHARMM tip3p model
Mark Abraham
[gmx-users] Problem running do_dssp
Dipankar Roy
Re: [gmx-users] Problem running do_dssp
Justin Lemkul
[gmx-users] perl scripts to convert CHARMM ff in GROMACS
Revthi Sanker
Re: [gmx-users] perl scripts to convert CHARMM ff in GROMACS
David van der Spoel
[gmx-users] converting Charmm36 lipidds to gromacs
Revthi Sanker
[gmx-users] charmm2gromacs.py error
Revthi Sanker
[gmx-users] Implement a modified pull module to mdrun
Li, Hualin
Re: [gmx-users] Implement a modified pull module to mdrun
Justin Lemkul
RE: [gmx-users] Implement a modified pull module to mdrun
Li, Hualin
Re: [gmx-users] Implement a modified pull module to mdrun
Justin Lemkul
RE: [gmx-users] Implement a modified pull module to mdrun
Li, Hualin
Re: [gmx-users] Implement a modified pull module to mdrun
Justin Lemkul
[gmx-users] Force Field for peptides and proteins
Maria Astón Serrano
Re: [gmx-users] Force Field for peptides and proteins
Kieu Thu Nguyen
Re: [gmx-users] Force Field for peptides and proteins
Dr. Vitaly Chaban
Re: [gmx-users] Force Field for peptides and proteins
Justin Lemkul
Re: [gmx-users] Force Field for peptides and proteins
rajat desikan
Aw: [gmx-users] Force Field for peptides and proteins
lloyd riggs
[gmx-users] Re: Force Field for peptides and proteins
fcarb
Re: [gmx-users] Re: Force Field for peptides and proteins
rajat desikan
[gmx-users] script to add water in protein
pooja_gupta
Re: [gmx-users] script to add water in protein
bharat gupta
Re: [gmx-users] script to add water in protein
pooja_gupta
Re: [gmx-users] script to add water in protein
Tsjerk Wassenaar
[gmx-users] Lateral Diffusion of Lipids
Kieu Thu Nguyen
Re: [gmx-users] Lateral Diffusion of Lipids
Dr. Vitaly Chaban
Re: [gmx-users] Lateral Diffusion of Lipids
Justin Lemkul
Re: [gmx-users] Lateral Diffusion of Lipids
Kieu Thu Nguyen
Re: [gmx-users] Lateral Diffusion of Lipids
Jochen Hub
[gmx-users] hessian calculation with periodic boundary condition
John Travers
Re: [gmx-users] hessian calculation with periodic boundary condition
David van der Spoel
Re: [gmx-users] hessian calculation with periodic boundary condition
John Travers
Re: [gmx-users] hessian calculation with periodic boundary condition
John Travers
[gmx-users] Cleaning up trajectory files after crash
Joshua Adelman
Re: [gmx-users] Cleaning up trajectory files after crash
Justin Lemkul
Re: [gmx-users] Cleaning up trajectory files after crash
Joshua Adelman
Re: [gmx-users] Cleaning up trajectory files after crash
Justin Lemkul
[gmx-users] About Running production simualtion in GPU
vidhya sankar
Re: [gmx-users] About Running production simualtion in GPU
Justin Lemkul
[gmx-users] About running Production simulation in GPU with twinrange cut-off
vidhya sankar
Re: [gmx-users] About running Production simulation in GPU with twinrange cut-off
Justin Lemkul
[gmx-users] About running gromacs in GPU
vidhya sankar
Re: [gmx-users] About running gromacs in GPU
Justin Lemkul
[gmx-users] segmentation fault on g_protonate
Pedro Lacerda
Re: [gmx-users] segmentation fault on g_protonate
Justin Lemkul
[gmx-users] Re: Use pull code to restrain the COM
Bin Liu
Re: [gmx-users] Re: Use pull code to restrain the COM
Justin Lemkul
[gmx-users] gromacs-4.5.5 CPMD QM/MM
tarak karmakar
[gmx-users] g_wham -sym
Shima Arasteh
Re: [gmx-users] g_wham -sym
Justin Lemkul
Re: [gmx-users] g_wham -sym
Shima Arasteh
Re: [gmx-users] g_wham -sym
Jochen Hub
[gmx-users] Use pull code to restrain the COM
Bin Liu
Re: [gmx-users] Use pull code to restrain the COM
Justin Lemkul
[gmx-users] Trying to replicate Aqvist's results (solvation free energy).
Francis de Lasalle
Re: [gmx-users] Trying to replicate Aqvist's results (solvation free energy).
André Farias de Moura
[gmx-users] Re: Trying to replicate Aqvist's results (solvation free energy).
Heymman
Re: [gmx-users] Re: Trying to replicate Aqvist's results (solvation free energy).
André Farias de Moura
[gmx-users] Re: Trying to replicate Aqvist's results (solvation free energy).
sumanc
[gmx-users] Umbrella sampling - position restraints
rookie417
Re: [gmx-users] Umbrella sampling - position restraints
Justin Lemkul
Aw: [gmx-users] Umbrella sampling - position restraints
lloyd riggs
Re: Aw: [gmx-users] Umbrella sampling - position restraints
suram417
[gmx-users] g_WHAM
Shima Arasteh
Re: [gmx-users] g_WHAM
Justin Lemkul
Re: [gmx-users] g_WHAM
Shima Arasteh
Re: [gmx-users] g_WHAM
Justin Lemkul
[gmx-users] g_WHAM
Shima Arasteh
Re: [gmx-users] g_WHAM
Justin Lemkul
[gmx-users] GPU + surface
Ondrej Kroutil
RE: [gmx-users] GPU + surface
Berk Hess
Re: [gmx-users] GPU + surface
Lucio Montero
[gmx-users] BOND ... ANGLE and TORSION energy discrepancy between gromacs and cp2k
Golshan Hejazi
Re: [gmx-users] BOND ... ANGLE and TORSION energy discrepancy between gromacs and cp2k
David van der Spoel
Re: [gmx-users] BOND ... ANGLE and TORSION energy discrepancy between gromacs and cp2k
Golshan Hejazi
Re: [gmx-users] BOND ... ANGLE and TORSION energy discrepancy between gromacs and cp2k
Justin Lemkul
[gmx-users] Lipid Bilayer on the Graphene or GO substrate
朱文鹏
Re: [gmx-users] Lipid Bilayer on the Graphene or GO substrate
David van der Spoel
Re: [gmx-users] Lipid Bilayer on the Graphene or GO substrate
朱文鹏
Re: [gmx-users] Lipid Bilayer on the Graphene or GO substrate
David van der Spoel
Re: [gmx-users] Lipid Bilayer on the Graphene or GO substrate
朱文鹏
Re: [gmx-users] Lipid Bilayer on the Graphene or GO substrate
David van der Spoel
[gmx-users] Re: how is the pulling force measured
zhuswf
[gmx-users] Bond energy doesn't appear in gromacs rerun
Golshan Hejazi
Re: [gmx-users] Bond energy doesn't appear in gromacs rerun
Justin Lemkul
Re: [gmx-users] Bond energy doesn't appear in gromacs rerun
Justin Lemkul
[gmx-users] Restrain lipid in a bilayer
Li, Hualin
[gmx-users] set charge as 0 in gromacs code
Shi, Yu (shiy4)
Re: [gmx-users] set charge as 0 in gromacs code
Mark Abraham
RE: [gmx-users] set charge as 0 in gromacs code
Shi, Yu (shiy4)
RE: [gmx-users] set charge as 0 in gromacs code
Mark Abraham
[gmx-users] Hamiltonian replica exchange not working in 4.6
Sanku M
Re: [gmx-users] Hamiltonian replica exchange not working in 4.6
Michael Shirts
[gmx-users] Assistance needed running gromacs 4.6.3 on Blue Gene/P
Prentice Bisbal
Re: [gmx-users] Assistance needed running gromacs 4.6.3 on Blue Gene/P
Mark Abraham
Re: [gmx-users] Assistance needed running gromacs 4.6.3 on Blue Gene/P
Prentice Bisbal
Fwd: [gmx-users] Assistance needed running gromacs 4.6.3 on Blue Gene/P
Mark Abraham
Re: [gmx-users] Assistance needed running gromacs 4.6.3 on Blue Gene/P
Bogdan Costescu
Re: [gmx-users] Assistance needed running gromacs 4.6.3 on Blue Gene/P
Prentice Bisbal
Re: [gmx-users] Assistance needed running gromacs 4.6.3 on Blue Gene/P
Prentice Bisbal
Re: [gmx-users] Assistance needed running gromacs 4.6.3 on Blue Gene/P
Bogdan Costescu
[gmx-users] g_angle bin centers
Brandon Wiebe
Re: [gmx-users] g_angle bin centers
Justin Lemkul
[gmx-users] starting temperature equilibration phase
ypca
Re: [gmx-users] starting temperature equilibration phase
Justin Lemkul
[gmx-users] Re: starting temperature equilibration phase
ypca
Re: [gmx-users] Re: starting temperature equilibration phase
Justin Lemkul
[gmx-users] Re: starting temperature equilibration phase
ypca
Re: [gmx-users] Re: starting temperature equilibration phase
Justin Lemkul
[gmx-users] Re: starting temperature equilibration phase
ypca
[gmx-users] Free Energy Ion Pair Decoupling
Quintin Sheridan
[gmx-users] The sum of the two largest charge group radii ..is larger than rlist
Kavyashree M
Re: [gmx-users] The sum of the two largest charge group radii ..is larger than rlist
Justin Lemkul
Re: [gmx-users] The sum of the two largest charge group radii ..is larger than rlist
Kavyashree M
[gmx-users] Adding charges to a protein to observe interaction
chinnu657
Re: [gmx-users] Adding charges to a protein to observe interaction
Justin Lemkul
[gmx-users] analysis tool of 407 to 46x
Chandan Choudhury
[gmx-users] Unphysical conformations in decoupled free energy simulation
Joerg Sauter
Re: [gmx-users] Unphysical conformations in decoupled free energy simulation
Justin Lemkul
Re: [gmx-users] Unphysical conformations in decoupled free energy simulation
Joerg Sauter
Re: [gmx-users] Unphysical conformations in decoupled free energy simulation
Justin Lemkul
Re: [gmx-users] Unphysical conformations in decoupled free energy simulation
Joerg Sauter
Re: [gmx-users] Unphysical conformations in decoupled free energy simulation
Justin Lemkul
Re: [gmx-users] Unphysical conformations in decoupled free energy simulation
Michael Shirts
[gmx-users] g_wham error analysis hangs
Magnus Andersson
Re: [gmx-users] g_wham error analysis hangs
Justin Lemkul
Re: [gmx-users] g_wham error analysis hangs
Magnus Andersson
Re: [gmx-users] g_wham error analysis hangs
Justin Lemkul
Re: [gmx-users] g_wham error analysis hangs
Magnus Andersson
Re: [gmx-users] g_wham error analysis hangs
Justin Lemkul
Re: [gmx-users] g_wham error analysis hangs
Jochen Hub
Re: [gmx-users] g_wham error analysis hangs
Magnus Andersson
[gmx-users] REMD run on higher nodes.
suhani nagpal
Re: [gmx-users] REMD run on higher nodes.
Mark Abraham
Re: [gmx-users] REMD run on higher nodes.
suhani nagpal
Re: [gmx-users] REMD run on higher nodes.
Justin Lemkul
[gmx-users] Invalid order for directive atomtypes
Jonathan Saboury
Re: [gmx-users] Invalid order for directive atomtypes
Tsjerk Wassenaar
[gmx-users] Invalid order for directive atomtypes
afsaneh maleki
Re: [gmx-users] Invalid order for directive atomtypes
Justin Lemkul
[gmx-users] mixing of PCs for generating reduced free energy profile using g_sham
R.S.K.Vijayan
[gmx-users] Gromacs 4.6.3 installation Issue with Intel & CUDA
Jim Strong
[gmx-users] Re: Gromacs 4.6.3 installation Issue with Intel & CUDA
Brad Van Oosten
[gmx-users] restraint-lambdas for position restraints in hamiltonian exchange
Dejun Lin
Re: [gmx-users] restraint-lambdas for position restraints in hamiltonian exchange
Michael Shirts
[gmx-users] Re: restraint-lambdas for position restraints in hamiltonian exchange
Dejun Lin
Re: [gmx-users] Re: restraint-lambdas for position restraints in hamiltonian exchange
Michael Shirts
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