On 1/21/10 2:12 PM, Carla Jamous wrote:
Hi,
In order to run my simulation, I had to insert GDP parameters in
ffamber94 (the force field I'm using).
However, I'm having a problem with GDP charge.
the charge of every charge group in top file should be an integer. But
I'm getting a decimal charge which gives me naturally a decimal total
charge of my molecule.
I checked number of atoms, it's correct, their charge also.
But it seems it's having trouble adding charges & giving an integer charge.
Does anyone have an idea where is the source of the problem?
In your topology most likely. Maybe you are missing a H atom?
Thanks
Carla
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David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
sp...@xray.bmc.uu.se sp...@gromacs.org http://folding.bmc.uu.se
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