[ccp4bb]: putting charges on atoms

Paul Hubbard phubbard at post.its.mcw.edu
Thu Feb 24 18:49:04 EST 2000


Hi,

There's a free program called MacroDox which does something like that (PDB
format). You can check out the following URL:

http://pirn.chem.tntech.edu/macrodox.html

Hope that helps. P.S: you will need the really old MIPS fortran compiler
for it to work (Irix 5.3). It doesn't compile on the newer versions (well,
the ones i've tried).

ags

*******************************************************************************
Paul Hubbard
Department of Biochemistry
Medical College of Wisconsin
8701 Watertown Plank Rd.
Milwaukee
Wisconsin. 53226

Tel: 414-456-4305
Fax: 414-456-6510
WWW: http://141.106.40.30
*******************************************************************************

On Thu, 24 Feb 2000, Robert D. Scavetta wrote:

> Date: Thu, 24 Feb 2000 16:21:58 -0700
> From: "Robert D. Scavetta" <robert.scavetta at uchsc.edu>
> To: CCP4 <ccp4bb at dl.ac.uk>, o-info <o-info at kaktus.imsb.au.dk>,
>     XPLORE <x-plor at net.bio.net>
> Subject: [ccp4bb]: putting charges on atoms
> 
> ***  For details on how to be removed from this list visit the  ***
> ***    CCP4 home page http://www.dl.ac.uk/CCP/CCP4/main.html    ***
> 
> Hi,
> 
> Sorry that this may not fit this BB.
> 
> Is there a program (as always, free) that will put charges onto specific
> atoms in the protein structure file that is in either pdb or sybyl mol2
> format?
> 
> Thanks in advance,
> 
> Robert
> -- 
> Robert Scavetta				robert.scavetta at uchsc.edu
> Department of Pharmacology, C236
> University of Colorado Health Sciences Center
> 4200 E. 9th Avenue
> Denver, CO  80262
> 
> (303) 315-8044
> (303) 315-6464
> (303) 315-7097  fax
> 

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