What do you mean "deformed"?
The "deformation" that you have encountered is probably most likely
due to the topology, rather than the simulation settings (since you
have constant volume set). So that means there are issues with your
topology.
Catch ya,
Dr. Dallas Warren
Drug Delivery,
Dear all,
I am trying to equilibrate a MnO2 surface (not cluster periodic). After the
NVT run, I see that the surface is deformed. I was wondering what else can
I add in my nvt.mdp to not encounter this problem?
I have mainly followed the examples in the forum for graphene/CNT growth.
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