[ase-users] NPTBerendsen()

[Vitaly Vitalievich]

I would like to reiterate my request, please.

The NPT() function of ASE appears to exhibit the same type of misbehavior.

Thank you for your attention to this matter.


On Sun, Oct 20, 2024 at 10:09 AM Vitaly Vitalievich <vvchaban at gmail.com>
wrote:

> Dear All -
>
> I would greatly appreciate getting an example of using
>
> NPTBerendsen()
>
> function, say, for a liquid water system, dt = 1fs. I have some
> misunderstanding with the input constants / units ending with bad geometry.
>
> Cheers, Vitaly
>
>
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