[gmx-users] RE: [nonbond_params] section , choice of parameters

Ehud Schreiber schreib at compugen.co.il
Wed Jul 28 14:00:42 CEST 2010

Hi Amir,


Are you sure you're giving the parameters indeed as C_6 and C_{12}? 

According to the combination rule in the [ defaults ] section, you may
be giving the two parameters directly as sigma and epsilon; sigma=0 (as
well as epsilon=0) would give an identically zero potential . See
sections 5.3.3 and 5.7.1 in the manual (version 4.0).


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100728/b70f42db/attachment.html>

More information about the gromacs.org_gmx-users mailing list