[MMTK] PSF file generation anyone?

Konrad Hinsen hinsen@cnrs-orleans.fr
Tue, 20 Jul 1999 18:13:57 +0200


> has anybody written some code to generate PSF files from MMTK universe 
> objects using a CHARMM topology file? I'm using PSF files generated by 

Not me! And I am not even sure that this is doable without a major
effort; you'd have to parse the CHARMM topoloy files first and then
somehow match the MMTK objects to CHARMM residues, which use
different atom names etc. Sounds like a rather unpleasant task.

> XPLOR right now, but this might become unwieldy as soon as I have to
> add/delete certain atoms from one simulation to the next...

I don't understand what you are trying to do. Maybe there is a simpler
solution!

Konrad.
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