[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.
-Justin
>
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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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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