[ase-users] NPTBerendsen()

[Tristan Maxson]

Please supply a minimum failing example for us to look at for you.

Thank you,
Tristan Maxson

On Sun, Oct 27, 2024, 4:37 AM Vitaly Vitalievich via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> 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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