(Difference between revisions)
(CHARMM related advise)
Revision as of 15:20, 19 November 2006
|Information concerning the|
Everyone is highly encouraged to post their findings about CHARMM here.
- prnlev MUST be set to at least 5 for the analysis command to work and actually print stuff (not in the docs I think).
- subroutine rdcmnd in util/parse.src is CHARMM's command parser.
- subroutine rdtitl in util/title.src is CHARMM's title reader/parser. If a line is read and it is not a title, a BACKSPACE is performed on the input stream, which is why if CHARMM is used using a pipe from another program, everywhere a title ought to be, it must be printed.
- subroutine seqrdr in io/psfres.src is CHARMM's sequence reader.
- subroutine evdw in nbonds/enbonda.src calculates vdW and other non-bond interaction energies for atom pairs. Similarly, subroutine egrp in nbonds/enbondg.src calculates vdW and other non-bond interactions for group pairs.
- ALWAYS do replicas and patches after the PSF for the entire system is present and final (including waters, if any).