From: Aaron Larsen (alarsen_at_molbio.mgh.harvard.edu)
Date: Fri May 22 2015 - 07:34:37 CDT
I've had success with custom names for atom types, but I haven't tried
anything longer than 4 characters. The most important thing seems to be
consistency. As in, the atom type names in the topology file, the parameter
file, and the psf file must all match up. Failure to remain consistent
results in errors.
On Fri, May 22, 2015 at 5:42 AM, Hannes Loeffler <Hannes.Loeffler_at_stfc.ac.uk
> I was wondering what constraints there are on the naming of the
> atom types in those files. The longest I have seen so far is four
> characters long. Is that the limit? Are they case-sensitive? What
> character set do they draw from? Any special rules for first
> character? etc.
> Many thanks,
-- Aaron Larsen, Ph.D. Harvard University Department of Chemistry and Chemical Biology Harvard Medical School Department of Genetics E-mail: alarsen_at_molbio.mgh.harvard.edu Mobile: 617-319-3782 FAX: 617-643-3328
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