[email protected] 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
--
========================================
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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