[gmx-users] Result difference between Gromacs and other pakages, is it a bugs??(oplsaa)

David van der Spoel spoel at xray.bmc.uu.se
Wed Jun 11 12:10:01 CEST 2003

On Wed, 2003-06-11 at 11:37, PeiQuan Chen wrote:
> Dear gmx-users:
> >  The gromacs minimizer is not very good. But what tolerance did you use
> >for minimizing?
>   I have used emtol=0.01 for minimizing. Do you think thinks value is suitable for 
> minimizing? 
you can try to make it lower, or use the conjugate gradient algorithm

David van der Spoel <spoel at xray.bmc.uu.se>

More information about the gromacs.org_gmx-users mailing list