[gmx-users] Three-site model for acetonitrile

Christoph Freudenberger christoph.freudenberger at chemie.uni-ulm.de
Tue Feb 25 21:05:00 CET 2003

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.
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.


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

More information about the gromacs.org_gmx-users mailing list