[gmx-users] Re: Charge groups II

Pedro Alexandre de Araujo Gomes Lapido Loureiro paloureiro at biof.ufrj.br
Fri May 17 22:08:47 CEST 2002

> By the way, which gromacs version was this?

>Can you send me a .tar.gz file?
I would have to send you my modified force field also (I am using the GROMOS 96
45a3 forcefield for lipids). This would give you a lot of boring work...
I am convinced that the problem arises from the single charge group (in the
headgroup) and/or the partial charges of Chiu, as you suggested.
If I use lower partial charges and/or smaller charge groups (those in the .itp
file I have sent) the problem seems to disappear.
However, if you really want the files ...

Thank you very much, Pedro. 

Pedro Alexandre Lapido Loureiro
Laboratório de Física Biológica
Instituto de Biofísica

More information about the gromacs.org_gmx-users mailing list