On Sat, Mar 08, 2003, Giulio Rastelli wrote:
>
> by setting pdbwritecharges on in xleap, the SavePdb command places aminoacid
> charges in the fourth culumn of the pdb file. Since the AA library in amber7
> has 4 digits for the charges, I was wondering if it is possible to modify
> the code to let SavePdb write charges with three digits instead of two. Any
> help on where to modify the format for writing in the leap source files?
Sure, look for "case PDB_ATOM" in pdb_write.c, and change the format
for the temp. factor column (which is where the charges are stored).
Note that there are only 6 columns allocated for this in the pdb standard,
so you will have to do some work to get 4 digits in there...
...regards...dac
--
==================================================================
David A. Case | e-mail: case.scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Fri Mar 07 2003 - 21:53:01 PST
