[gmx-users] Exclude the 1-2 and 1-3 interactions

Justin A. Lemkul jalemkul at vt.edu
Tue Nov 9 16:19:58 CET 2010

Nilesh Dhumal wrote:
> Hello,
> I am working on a system which has a diatomic solute surrounded by water
> molecules.
> I want to exclude the 1-2 and 1-3 interactions for solute. I am using OPLS
> force fild (Gromacs version 4.0.5).

If it's diatomic, what 1-3 interactions can it have?  Set nrexcl in the topology 
accordingly.  That's what it's there for.


> Nilesh


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


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