Generating PSF files from a PDB file.

Magnus McElroy mcelroy at engineer.com
Fri Oct 24 09:54:51 EST 2003


(posted also to sci.engr.chem)

Hello, group.

I'm a programmer, not a chemist or biologist. I've been told that I
can use XPLOR to create PSF files from PSB files. I'm able to write
the file, but it's completely empty. (All that's in the file is the
comments which precede each section.) I was using the PSFGEN tool that
was bundled with NAMD's software, but my boss has told me to stop
using that and use XPLOR instead.

I can't make a lot of sense out of the XPLOR manual. What do I have to
do to put the data into the PSF file? Is there a simple way to do
this? I don't want to have to manually enter every molecule and
segment. (Partially because I have no idea where to make the patches,
etc.)

Thank you in advance for your help.




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