[gmx-users] (no subject)

Justin Lemkul jalemkul at vt.edu
Mon Dec 17 18:54:58 CET 2012

On 12/17/12 12:53 PM, Shine A wrote:
> sir,
>      I am studying dynamics of a membrane protein using oplsaa force field.
> Energy minimization during nvt equilibration getting error like this.
>    Fatal error:
> 1 particles communicated to PME node 1 are more than 2/3 times the cut-off
> out of the domain decomposition cell of their charge group in dimension x.
> This usually means that your system is not well equilibrated.
> plz give me a way to solve this problem?




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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