Keating:CHARMMFacts

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CHARMM

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).
• EEF1 does not support analysis, so if EEF1 is set up, analysis will not print non-bond information