Constraint failure in Highly charged system - Reg

From: Mani Kandan (
Date: Thu Sep 20 2018 - 23:33:16 CDT

Dear all,

                      While running NPT simulation, it shows the constraint
failure error. My system consists of a highly charged surface like 2700e
and electrolyte (POT, CLA, water). When I am running NPT with a surface
charge of 135e, it is working very well but the same system shows
constraint failure in the high surface charge. I tried to increase the
margin, still, I am having an error.

If I am running, NVT it is running well in both cases. Kindly help me in
these case. My system dimension is 46.46x100x1154 A (i.e XYZ).

With Regards,


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