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

[Justin A. Lemkul]

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.

-Justin

> Nilesh
> 
> 
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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