Keating:CHARMMFacts: Difference between revisions
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* '''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 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 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. |
Revision as of 11:02, 7 October 2005
Information concerning the Keating Lab | |
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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.