[gmx-developers] PQR support for pdb2gmx

David van der Spoel spoel at xray.bmc.uu.se
Tue Sep 25 20:31:42 CEST 2007

Martin Höfling wrote:
> Hi there,
> i modified pdb2gmx, allowing to write charge and radii in occupacy and 
> b-factor (PQR) format as used e.g. for apbs.

this is already in editconf. please test its correctness, and if you 
have changes put them there instead.

> The patch is against the cvs version of pdb2gmx.c (r1.133).
> Best
> 	Martin Hoefling
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David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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