Re: Converting PSF TYPES: from XPLOr to CHARMM

From: Mike McCallum (mmccallum_at_pacific.edu)
Date: Tue Apr 13 2004 - 09:08:04 CDT

Use psfgen (either in VMD, or standalone). Read in the psf (psfgen
uses XPLOR "natively"), pdb. Re-associate the segment(s), pdb and psf,
and then write out the charmm psf:

writepsf charmm xxx.psf

HTH

Cheers,

Mike
On Apr 13, 2004, at 05:15, Eric Hajjar wrote:

>
> Hello everyone !
>
> I'm encountering problems because I'm using an Xplor psf file into
> Charmm.
> It will not be easy to regenerate this psf file using Charmm because of
> the too large number of atoms/segments...
> I wonder if someone has a script to convert psf files from Xplor to
> Charmm
> type.
> Any advices on how to deal with that are more than welcome !
>
> Thanks in advance
>
>
> Eric Hajjar
> CBU_Bergen_Norway
> ericha_at_ii.uib.no
>
>

--
C. Michael McCallum                        
http://chem.cop.uop.edu/cmmccallum.html
Associate Professor
Department of Chemistry, UOP
mmccallum .at. pacific .dot. edu                (209) 946-2636 v  / 
(209) 946-2607 fax

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