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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