[gmx-users] LJ parameter : geometric / arithmetic average

Justin A. Lemkul jalemkul at vt.edu
Mon Feb 13 19:12:20 CET 2012

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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