Keating:CHARMMFacts

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Current revision (18:12, 16 September 2009) (view source)
 
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* '''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.
* '''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).
* ALWAYS do replicas and patches after the PSF for the entire system is present and final (including waters, if any).
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* EEF1 does not support '''analysis''', so if EEF1 is set up, analysis will not print non-bond information

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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
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