[Computational-biology] (no subject)
orts_julien at yahoo.fr
Mon Jun 12 05:55:07 EST 2006
I have the same problem:
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
segment. (Partially because I have no idea where to
make the patches,
Thank you in advance for your help.
Could you explain me how did you solve he problem.
Thank you very much
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