[gmx-users] Regarding Improper Dihedral

[Justin A. Lemkul]

Ravi Kumar Venkatraman wrote:
> Dear All,
>              I am trying to simulate the ethylacetate in OPLSAA 
> forcefield. The parameters for the ethylacetate is already there in 
> OPSSAA.ff directory. But when I give links for the Improper Dihedral it 
> shows error like "no default dihedral type". How to include the improper 
> dihedral parameter for ethylacetate and how to calculate it.
> 

Without seeing your topology it is impossible to comment.  For this molecule, 
suitable parameters should already be present in the force field; there should 
be no real need to calculate new values.

-Justin

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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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