Nilesh Dhumal wrote:
Hello,
How can I convert ambar force field to opls force field.
Should I half the force constant of bond (Ka) and angle (Kb)?
Why would you do that? Most of the bonded parameters in OPLS were taken from
AMBER directly, IIRC. If you need to parameterize some new bonded parameters,
you'd be better served deriving them in a way that is compatible with the modern
OPLS-AA force field (probably QM/geometry optimization), rather than trying to
hack something together.
-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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