[gmx-users] Three-site model for acetonitrile

[Christoph Freudenberger]

David wrote:
> mdp file, it turns on energy and pressure correction due to the cut-off
> of the dispersion (Lennard Jones) interaction
> dispcorr = enerpres
ok... got it, thanks.
Do
dispcorr=enerpres
and
vdwtype=shift
exclude each other? or would the system be "overcorrected" then?

BTW I figured vdwtype=shift would be a way to improve my system
a little bit and wanted to try it, but i got trapped be
something in the manual I cant't understand.
It says:
"The neighbor search cut-off rlist should be 0.1 to 0.3 nm
larger than rcoulomb to accommodate for the size of charge
groups and diffusion between neighbor list updates."

That does really make sense to me, but when I put that into
a .mdp grommp insists on rvdw>=rlist...
and exits with an error.

Why?

regards
-- 
Christoph Freudenberger
Abt. Organische Chemie I AK Siehl - Uni Ulm -Tel: ++49-731-502-2785