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

[Justin A. Lemkul]

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):

http://www.gromacs.org/Documentation/How-tos/Parameterization

-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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