[gmx-users] ambar to opls force field

Justin A. Lemkul jalemkul at vt.edu
Sat May 7 00:36:01 CEST 2011

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 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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