[gmx-users] crystal, nrexcl

Justin Lemkul jalemkul at vt.edu
Sun Jun 1 01:21:59 CEST 2014



On 5/31/14, 6:01 PM, Chetan Mahajan wrote:
> Dear All,
>
> I have TiO2 crystal, in which bonds are not defined. Thus, I think "nrexcl"
> term in the [moleculetype] section of topology file would be rendered not
> meaningful at all. Any value there for nrexcl (I currently have it as 3)
> would not really matter. Could you confirm this please? I ideally I would
> not want any nonbonded interactions (even if between neighboring atoms)
> excluded at all, since I do not have any bonds.
>

Correct, nrexcl is totally irrelevant in this case.  You can use gmxdump on the 
.tpr file to confirm the absence of any exclusions.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

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jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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