[gmx-users] decimal charge instead of integer

[David van der Spoel]

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
>


-- 
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.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se