[gmx-users] md simulation of oil hydrocarbon / L-OPLS

[Justin Lemkul]

On 5/29/18 2:43 PM, Atila Petrosian wrote:
> Dear Justin,
>
> I found L-OPLS in GitHub:
>
> https://github.com/wesbarnett/lopls
>
> Can I use it directly for hydrocarbon such as octane?

I have no experience with those parameters. Test them and make sure they 
reproduce what's in the paper.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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jalemkul at vt.edu | (540) 231-3129
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