User Discussion & Questions
CHARMM usage
  Forums Threads Posts Last Post
Setup, I/O, and Basic questions (5 viewing)
scripting; reading & writing files
Moderator: John Legato, lennart
1972 8425
Re: Rotation of frame alon...
(EArtikis) - 12/06/17 05:27 PM
Energy terms, Constraints, Restraints, and Solvation (2 viewing)
Potential energy functions, implicit solvent, ...
Moderator: BRBrooks, John Legato
734 3048
Re: Average pressure from ...
(DIXIT123) - 12/06/17 02:34 PM
Parameter Set Discussion (2 viewing)
topology & parameter files; adding molecules
Moderator: alex, chmgr, John Legato
1356 6201
Glycine CMAP: DRUDE vs C36...
(bam) - 12/08/17 10:14 AM
Molecular Dynamics (2 viewing)
Running MD & LD, trajectory analysis, ...
Moderator: BRBrooks, John Legato, wxw
1536 7071
Re: How can I find the top...
(rmv) - 11/17/17 11:59 AM
Minimization, Normal modes, Monte Carlo,... (2 viewing)
non-MD based energy methods; minimizers, vibrational modes, MC
Moderator: BRBrooks, John Legato
394 1565
Re: Generate sparse Hessia...
(Hyuntae) - 09/24/17 09:55 PM
Installation and Testing (2 viewing)
compilation, testing, execution
Moderator: chmgr, John Legato, lennart
709 3490
CHARMM c42b1 installation ...
(rxdcpu) - 11/11/17 11:46 AM
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) - 08/18/17 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