bo.shuang wrote:
Hi, all,
Does hydrogen hydrogen non-bond interactions be calculated in the
simulation? It looks to me this kind of non-bond interaction is ignored.
If not, is there a way to let it count h-h interaction? Thank you!
It is common for force fields to assign zero values to LJ terms for H atoms.
The LJ interactions are largely governed by the heavy atom(s) to which the H
atoms are connected. All explicit H atoms in any force field should bear some
partial charge, and thus H atoms directly participate in Coulombic interactions.
-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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