User Discussion & Questions
CHARMM usage
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Setup, I/O, and Basic questions (4 viewing)
scripting; reading & writing files
Moderated by: lennart, rmv
2,091 8,936
08/05/22 03:04 PM
by rmv
Energy terms, Constraints, Restraints, and Solvation (2 viewing)
Potential energy functions, implicit solvent, ...
Moderated by: BRBrooks, lennart, rmv
773 3,207
08/05/22 03:08 PM
by rmv
Parameter Set Discussion (8 viewing)
topology & parameter files; adding molecules
Moderated by: alex, lennart, rmv
03/21/22 09:47 PM
martina8
1,433 6,474
03/21/22 09:47 PM
by martina8
Molecular Dynamics (7 viewing)
Running MD & LD, trajectory analysis, ...
Moderated by: BRBrooks, lennart, rmv
09/26/22 02:31 PM
lennart
1,589 7,336
09/26/22 02:31 PM
by lennart
Minimization, Normal modes, Monte Carlo,...
non-MD based energy methods; minimizers, vibrational modes, MC
Moderated by: BRBrooks, lennart, rmv
402 1,591
08/06/21 03:57 PM
by rmv
Installation and Testing (2 viewing)
compilation, testing, execution
Moderated by: lennart, rmv
749 3,754
01/31/22 10:00 PM
by rossi
Performance and Benchmarking
Improving performance; DOMDEC, OpenMM, LOOKUP, list generation, ...
Moderated by: lennart, rmv
04/24/20 04:56 AM
jamesmao
23 150
04/24/20 04:56 AM
by jamesmao
Other User Discussion and Questions
miscellaneous CHARMM issues
Moderated by: lennart, rmv
11/04/21 04:32 PM
rmv
231 852
11/04/21 04:32 PM
by rmv
General Chemistry Discussions
more general computational chemistry issues
Moderated by: lennart, rmv
64 231
07/16/20 04:55 PM
by cm14sjm
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