[gmx-users] mdp file warnings

Justin Lemkul jalemkul at vt.edu
Mon Dec 17 15:08:06 CET 2012

On 12/17/12 9:06 AM, Eduardo Oliveira wrote:
> OK, so if i got this right all I have to do is add another line in the mdp file
> with refcoord_scaling = com?  I thought that i had to make a substitution in one
> of the existing terms.

Right, it's a new term entirely (see the manual).  All keywords have a default 
setting that is accepted if not explicitly given in the .mdp file.  For 
refcoord_scaling, the default is "no," which will trigger the warning you got 
when used with position restraints.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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