Re: Constraint failure in Highly charged system - Reg

From: Mani Kandan (manikandand5110_at_gmail.com)
Date: Sun Sep 23 2018 - 23:23:50 CDT

Kindly help me.........

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,

MANIKANDAN D

On Fri, Sep 21, 2018 at 10:03 AM Mani Kandan <manikandand5110_at_gmail.com>
wrote:

> 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,
>
> MANIKANDAN D
>

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