User Discussion & Questions
CHARMM usage
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Setup, I/O, and Basic questions (4 viewing)
scripting; reading & writing files
Moderator: John Legato, lennart
2027 8704
Re: Langevin thermostat
(rmv) - Today at 10:46 AM
Energy terms, Constraints, Restraints, and Solvation (1 viewing)
Potential energy functions, implicit solvent, ...
Moderator: BRBrooks, John Legato
742 3087
Re: Fix conformation while...
(rmv) - 03/21/19 05:58 PM
Parameter Set Discussion (5 viewing)
topology & parameter files; adding molecules
Moderator: alex, chmgr, John Legato
1386 6305
Parameters for Dimethylsul...
(Aravinda) - 04/17/19 10:28 AM
Molecular Dynamics (7 viewing)
Running MD & LD, trajectory analysis, ...
Moderator: BRBrooks, John Legato, wxw
1555 7158
Re: The new .psf file can ...
(rmv) - 03/13/19 10:41 AM
Minimization, Normal modes, Monte Carlo,... (1 viewing)
non-MD based energy methods; minimizers, vibrational modes, MC
Moderator: BRBrooks, John Legato
398 1573
Re: pca data projection pr...
(rmv) - 01/03/19 11:55 AM
Installation and Testing (1 viewing)
compilation, testing, execution
Moderator: chmgr, John Legato, lennart
728 3632
Warning in gnu_M.log
(SNOW001) - 02/25/19 03:18 AM
Performance and Benchmarking
Improving performance; DOMDEC, OpenMM, LOOKUP, list generation, ...
Moderator: John Legato, lennart, rmv
20 139
Re: charmm eef1 implicit m...
(SNOW001) - 03/05/19 09:41 PM
Other User Discussion and Questions (1 viewing)
miscellaneous CHARMM issues
Moderator: chmgr, John Legato, rmv
228 843
Re: Charmm in Ubuntu can n...
(rmv) - 01/12/19 10:48 AM
General Chemistry Discussions
more general computational chemistry issues
Moderator: hlwood, John Legato, rmv
61 221
Re: question about point s...
(rmv) - 12/31/17 01:57 PM