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

[Nilesh Dhumal]

By default, Within a same molecule 1-2 and 1-3 interactions does it get
excluded?
Nilesh
On Tue, November 9, 2010 10:19 am, Justin A. Lemkul wrote:
>

>
> 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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