User Discussion & Questions
CHARMM usage
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Setup, I/O, and Basic questions (5 viewing)
scripting; reading & writing files
Moderator: John Legato, lennart
1986 8501
Re: Compute the rotation m...
(lennart) - 04/06/18 03:01 AM
Energy terms, Constraints, Restraints, and Solvation (1 viewing)
Potential energy functions, implicit solvent, ...
Moderator: BRBrooks, John Legato
735 3058
Re: RESIDUE NUMBER OVERFLO...
(mala) - 01/25/18 10:21 PM
Parameter Set Discussion (3 viewing)
topology & parameter files; adding molecules
Moderator: alex, chmgr, John Legato
1363 6216
How to model L-formyl and ...
(stefane) - 03/07/18 08:40 AM
Molecular Dynamics (7 viewing)
Running MD & LD, trajectory analysis, ...
Moderator: BRBrooks, John Legato, wxw
1543 7097
Re: My PBC box length keep...
(jtyang) - Today at 07:19 AM
Minimization, Normal modes, Monte Carlo,...
non-MD based energy methods; minimizers, vibrational modes, MC
Moderator: BRBrooks, John Legato
396 1569
Re: Problem with EDIT MULT...
(lennart) - 04/10/18 01:57 PM
Installation and Testing (2 viewing)
compilation, testing, execution
Moderator: chmgr, John Legato, lennart
714 3563
Re: Installation on Mac er...
(rmv) - 04/20/18 01:48 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
miscellaneous CHARMM issues
Moderator: chmgr, John Legato, rmv
227 837
Re: Segmentation fault in ...
(Colin Bannister) - 01/10/18 05:26 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