AMBER Archive (2003)

Subject: Re: three digits in the charges of extPDB

From: David A. Case (case_at_scripps.edu)
Date: Fri Mar 07 2003 - 15:21:39 CST

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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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