[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?
3.1.3

>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
UFRJ
Brasil 



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