Markus Weingarth wrote:
Dear all,
Could somebody tell me please, where I can switch from geometric to
arithmetic average (for LJ parameter) ?
You can't switch within a given force field. Each one is designed for use with
a particular method.
Page 62 of the 4.5.4 manual.
What's taken as default ?
Whatever is listed in the comb-rule column of the force field's [defaults]
directive (described in manual section 5.7.1).
-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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