[gmx-users] topology file format

David van der Spoel spoel at xray.bmc.uu.se
Sat Oct 12 08:07:08 CEST 2002

On Fri, 11 Oct 2002, C. Klein wrote:

>Now, there are charge definitions in both [atomtypes] and [atoms]
>section. Can the charges be different? I frequently use my own charges
>for certain atoms or residues, and thus this problem is very important
>for me. If the charges can differ, then what are the "priority rules",
>in other words, does the entry in the [atoms] section override the one
>in the [atomtypes] section?

Yes. You can actually check it using 
gmxdump -s | more

>Dr. C. Klein; cklein(at)pharma.anbi.ethz.ch
>Dept. of Applied Biosciences, Pharmaceutical Chemistry
>Swiss Federal Institute of Technology / ETH Zuerich
>Winterthurerstr. 190
>CH-8057 Zuerich
>Phone: +41 1 6356062
>FAX  : +41 1 6356884
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Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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