Yun Shi wrote:
Hi,
In the ATB-distributed 53a6_carbo_new.dat, there are more than one set
of parameters specified for some dihedral angles. For example,
O5-C5-C6-O6 has a 1-fold term as gd_5, and a 3-fold term gd_37;
C3-C2-C1-O5 has a 2-fold term as gd_17, and a 3-fold term as gd_34.
So which one should I use?
You don't choose; you use both. Dihedrals are additive, and some interactions
require a more complex energy term.
-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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