[gmx-users] Re: Re:[gmx-users] box of methanol

=?iso-8859-1?Q??= nicolis at guideo.fr
Sat Jul 13 23:45:13 CEST 2002

> > You might also want to try OPLS, but there's no methanol topology there 
> > yet, so it has
> > to be handcoded (with all dihedrals).
> Please do that, and report the resulting topology back to the list (or
> upload to the gromacs website

Well, meanwhile, I tested also with cutoffs 0.8/1.4 as Erik suggested (my first 
simulation was with PME) and I get again a density of 857 (range 839 to 874, 
mean and median=857) over 800ps.

I 'll try with OPLS and I'll send the topology as you suggest, the problem is 
only if I will have time to do it before leaving for vacations this week (a lot of 
thinks to finish before) or in september.


More information about the gromacs.org_gmx-users mailing list