[gmx-users] gas-phase protein simulation

Justin A. Lemkul jalemkul at vt.edu
Wed Nov 30 21:51:58 CET 2011

Shi, Huilin wrote:
> Hi,
> Thank you for your reply.
> My concern is that if  rcoulomb and rvdw are set to be zero, does it 
> mean that
> there are no coulombic and van der waals forces involved in the simulation?
> I guess there are still coulombic and van der waals forces between atoms 
> of a single protein molecule.
> Or does setting the cutoff to be zero just mean there is no forces 
> between neighbored molecules?

Setting cutoffs to zero means infinite cutoffs - all interactions are calculated.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


More information about the gromacs.org_gmx-users mailing list