User Discussion & Questions
CHARMM usage
  Forums Threads Posts Last Post
Setup, I/O, and Basic questions (10 viewing)
scripting; reading & writing files
Moderator: John Legato, lennart
1966 8396
Re: append pdb crd psf xpl...
(lennart) - 07/25/17 02:14 PM
Energy terms, Constraints, Restraints, and Solvation (2 viewing)
Potential energy functions, implicit solvent, ...
Moderator: BRBrooks, John Legato
729 3030
Re: water model for permea...
(stimme) - 08/09/17 05:28 PM
Parameter Set Discussion (6 viewing)
topology & parameter files; adding molecules
Moderator: alex, chmgr, John Legato
1351 6188
Re: patch residue problem
(rmv) - Yesterday at 11:05 AM
Molecular Dynamics (9 viewing)
Running MD & LD, trajectory analysis, ...
Moderator: BRBrooks, John Legato, wxw
1532 7059
small gap in umbrella-samp...
(lqz) - 08/07/17 08:43 PM
Minimization, Normal modes, Monte Carlo,... (1 viewing)
non-MD based energy methods; minimizers, vibrational modes, MC
Moderator: BRBrooks, John Legato
393 1562
Re: Vibran module of Charm...
(rmv) - 07/08/17 12:33 PM
Installation and Testing (1 viewing)
compilation, testing, execution
Moderator: chmgr, John Legato, lennart
705 3475
Re: installation problem
(lennart) - 08/06/17 04:06 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
226 832
Re: CHARMM topology files ...
(Mitra) - Yesterday at 06:59 AM
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