User Discussion & Questions
CHARMM usage
  Forums Threads Posts Last Post
Setup, I/O, and Basic questions (6 viewing)
scripting; reading & writing files
Moderator: John Legato, lennart
1949 8310
Correct implementation of ...
(EArtikis) - 04/24/17 03:20 PM
Energy terms, Constraints, Restraints, and Solvation (4 viewing)
Potential energy functions, implicit solvent, ...
Moderator: BRBrooks, John Legato
724 3000
Re: Question about Simulat...
(lennart) - 02/16/17 04:38 AM
Parameter Set Discussion (5 viewing)
topology & parameter files; adding molecules
Moderator: alex, chmgr, John Legato
1340 6148
Target data for parameteri...
(jingjieyeo) - 04/23/17 06:24 PM
Molecular Dynamics (5 viewing)
Running MD & LD, trajectory analysis, ...
Moderator: BRBrooks, John Legato, wxw
1525 7027
Re: cluster analysis
(rmv) - 04/28/17 12:17 PM
Minimization, Normal modes, Monte Carlo,... (3 viewing)
non-MD based energy methods; minimizers, vibrational modes, MC
Moderator: BRBrooks, John Legato
392 1552
Re: QM/MM energy minimzati...
(rmv) - 03/14/17 02:24 PM
Installation and Testing (4 viewing)
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
224 824
WHAM Free Energy at a High...
(Manori) - 04/20/17 12:06 PM
General Chemistry Discussions
more general computational chemistry issues
Moderator: hlwood, John Legato, rmv
60 217
Free energy of alchemical ...
(abhi) - 01/06/17 06:31 AM