[gmx-users] OPLS for group -N=CH2

Justin A. Lemkul jalemkul at vt.edu
Tue Jul 26 13:41:22 CEST 2011

bhf70 at udsu.ru wrote:
> Dear users.
> Help me.
> What parametres of force field OPLS it is necessary to be used
> for group -N=CH2 (imine group) ?

Check out the OPLS papers for suitable groups or atom types that are present, 
and if there's nothing already there, then you'll have to parameterize the group 
yourself (not a novice exercise):




Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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