Excellent - I can report that all of this works as advertised. Is there a
ParmEd script repository for such things or should I just deposit this
where CHARMM/NAMD users can find it?
Brian
On Sun, Dec 11, 2016 at 4:15 PM, Jason Swails <jason.swails.gmail.com>
wrote:
> On Sun, Dec 11, 2016 at 1:21 PM, Brian Radak <brian.radak.accts.gmail.com>
> wrote:
>
> > So what is the correct syntax for loading RTF and PRM files into a PSF
> > object?
> >
>
> import parmed as pmd
>
> psf = pmd.load_file('your.psf')
> psf.load_parameters(pmd.charmm.CharmmParameterSet(...))
>
> Where ... is a list of topology, parameter, and stream files. File type is
> determined from file names (extensions rtf, prm, par, str, and the presence
> of par or top if the extension is .inp).
>
> All the best,
> Jason
>
> --
> Jason M. Swails
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>
--
Brian Radak
Postdoctoral Appointee
Leadership Computing Facility
Argonne National Laboratory
9700 South Cass Avenue, Bldg. 240
Argonne, IL 60439-4854
(630) 252-8643
brian.radak.anl.gov
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Received on Mon Dec 12 2016 - 08:00:02 PST
