Alan wrote:
> Hi Mark,
>
> So, let me say if I add a patch in chamber that would accept a flag in the
> input command where I would "affirm" the input psf is x-plor format (rather
> than let chamber to guess it), with other appropriate modifications, it
> would in principle work, wouldn't it?
>
> Thanks in advance,
>
> Alan
>
> On Fri, Feb 19, 2010 at 07:27, Balazs Jojart <jojartb.gmail.com> wrote:
>
Hi Alan,
Sure, if all is good and it all works, I'll apply your patch. You might
find the following commands in charmm useful in testing:
!write charmm psf
open unit 1 form write name .name.psf
write psf card unit 1
close unit 1
!write xplor psf
open unit 1 form write name .name.psf.xplor
write psf card xplor unit 1
close unit 1
regards,
Mark
--
Mark Williamson, Post Doc
Walker Molecular Dynamics Group
Room 395E
San Diego Supercomputer Center
9500 Gilman Drive
La Jolla, CA 92093-0505
Email: mjw at sdsc.edu
Office: 858-246-0827
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Received on Fri Feb 19 2010 - 11:00:02 PST
