On Sat, Jun 28, 2025, ZIHAO BAI via AMBER wrote:
>
>I would like to report a potential bug in the virial calculation during
>QM/MM simulations in AMBER.
The way virials get computed is very complex, and it is certainly possible
that some assumptions in QM/MM are not satisfied.
One possible workaround, assuming you really need constant pressure, is to
use the Monte Carlo barostat (barostat=2). This doesn't require the
calculation of the virial or the instantaneous pressure. (I've not tried
this myself, but it is one of those option that *should* work...)
...good luck....dac
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Received on Sat Jun 28 2025 - 16:00:02 PDT
