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

[Justin A. Lemkul]

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

========================================