Re: three digits in the charges of extPDB

From: David A. Case <>
Date: Fri, 7 Mar 2003 13:21:39 -0800

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...


David A. Case                     |  e-mail:
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            |
Received on Fri Mar 07 2003 - 21:53:01 PST
Custom Search