On Wed, Nov 23, 2022, Hocine EL KHAOUDI ENYOURY via AMBER wrote:
>
>Thank you for your feedback. In fact, I see the vacuum bubbles. Would be
>appropriate to heat my system switching NVT and NPT?
Yes: the main reason to do any NVT first is that the pressure calculation
can be unstable at very low temperatures. So, heating to somewhere near
the final temperature is sometimes required before switching to NpT. Aside,
from this, you generallywant to get the density correct early on.
....dac
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Received on Wed Nov 23 2022 - 09:30:02 PST
