[gmx-users] Missing G53A6 parameters

Justin A. Lemkul jalemkul at vt.edu
Wed Jul 22 19:14:58 CEST 2009

Michael McGovern wrote:
> Hello everyone.  I'm trying to do a simulation with the 53A6 parameters of a
> molecule that contains a sulfur atom bonded to a CH1 atom and a nitrogen
> atom.  There are no bonded parameters (bond, angle, dihedral) for these
> combinations.  Does anyone have any idea what I could do about that?  Should
> I resort to QM calculations?  Thank you.

Refer to the original reference for the force field derivation.  Many bonded 
parameters come from spectroscopic data, IIRC.


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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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