[gmx-developers] adding formal charges in trjconv

David van der Spoel spoel at xray.bmc.uu.se
Wed Oct 8 10:41:44 CEST 2008

Omer Markovitch wrote:
> Hello,
> As I understand, in version 3.3.3 no formal charges are written.
> I would like to suggest that in future GROMACS versions, there will be 
> an option to print formal charges, as they appear in the topology file.
> Thank you, Omer.
Both gromp and pdb2gmx print the overall charge. Or do you want them per 

> Koby Levy research group,
> Weizmann Institute of Science.
> http://www.weizmann.ac.il/sb/faculty_pages/Levy/
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David van der Spoel, Ph.D., Professor of Biology
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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