[gmx-users] grommp warning
jalemkul at vt.edu
Mon Aug 13 21:38:14 CEST 2012
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
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
More information about the gromacs.org_gmx-users