User Discussion & Questions
CHARMM usage
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Setup, I/O, and Basic questions (12 viewing)
scripting; reading & writing files
Moderator: John Legato, lennart
1962 8374
Re: Scalar to change occup...
(lennart) - Yesterday at 02:35 PM
Energy terms, Constraints, Restraints, and Solvation (3 viewing)
Potential energy functions, implicit solvent, ...
Moderator: BRBrooks, John Legato
728 3020
Re: About the IPS method i...
(rsakamak) - 06/10/17 08:07 PM
Parameter Set Discussion (10 viewing)
topology & parameter files; adding molecules
Moderator: alex, chmgr, John Legato
1346 6168
NBFIX between SOD and OG2D...
(StevenWang) - 06/26/17 01:04 PM
Molecular Dynamics (5 viewing)
Running MD & LD, trajectory analysis, ...
Moderator: BRBrooks, John Legato, wxw
1529 7044
Re: a very basic question ...
(rmv) - 06/21/17 01:53 PM
Minimization, Normal modes, Monte Carlo,...
non-MD based energy methods; minimizers, vibrational modes, MC
Moderator: BRBrooks, John Legato
393 1560
Re: Vibran module of Charm...
(fara) - 06/09/17 11:40 AM
Installation and Testing
compilation, testing, execution
Moderator: chmgr, John Legato, lennart
702 3458
Re: Compilation em64t DOMD...
(rmv) - 02/17/17 04:17 PM
Performance and Benchmarking
Improving performance; DOMDEC, OpenMM, LOOKUP, list generation, ...
Moderator: John Legato, lennart, rmv
19 135
Re: Correct implementation...
(lennart) - 04/25/17 09:29 AM
Other User Discussion and Questions (1 viewing)
miscellaneous CHARMM issues
Moderator: chmgr, John Legato, rmv
224 825
Re: undefined angle style ...
(akv) - 06/15/17 04:43 PM
General Chemistry Discussions (1 viewing)
more general computational chemistry issues
Moderator: hlwood, John Legato, rmv
60 217
Free energy of alchemical ...
(abhi) - 01/06/17 06:31 AM