[gmx-users] Water molecule starting at atom 5113 can not be settled.
jalemkul at vt.edu
Tue Nov 6 20:29:04 CET 2012
On 11/6/12 2:19 PM, Ali Alizadeh wrote:
> Dear Justin
> I added this line to my minim.mdp file and i solved the error,
> define = -DFLEXIBLE
> Why did this line affect to em convergence?
Do you know what this setting does?
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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