[gmx-users] epoxide group parameters

[Justin Lemkul]

On 5/4/13 8:44 PM, Amir Abbasi wrote:
> Hi,
> I have epoxide group in the molecule that i want to simulate. but there is no parameters reported for this functional group.
> How can i obtain parameters of epoxide group?
>

Derive them in a manner consistent with the parent force field that you have 
decided to use.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
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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