On 8/13/12 12:36 PM, Shima Arasteh wrote:
Dear gmx users,
I'm simulating a system of protein and water. In NPT equilibration step, I get
the error of too many warnings.
Anybody knows about this warning?
Yes, and there are several posts in the list archive explaining its origin,
interpretation, and solution.
The warning is :
WARNING 1 [file NPT.mdp]:
You are using pressure coupling with absolute position restraints, this
will give artifacts. Use the refcoord_scaling option.
You need to set a sensible value for the quoted option. Consult the manual and
list archive.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
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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