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

Justin Lemkul jalemkul at vt.edu
Tue May 29 21:10:40 CEST 2018

On 5/29/18 3:08 PM, Atila Petrosian wrote:
> I know your mean. But there is not octane residue type in rtp file.

Then you'll have to make one, using the existing molecules as a guide. 
The OPLS atom types for such a species should be straightforward to assign.



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

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