On Wed, Oct 21, 2020, Carlos Simmerling wrote:
>what is your pressure coupling constant? I often get vacuum bubbles unless
>I include a step in my equilibration with tight coupling, taup around 0.1
>or smaller.
Carlos: have you ever tried barostat=2? It would be interesting to know
if that makes a difference. Also, what is your starting density? If
you use a closeness parameter of 0.7--0.8 (in solvateBox or solvateOct),
you'll get a higher starting density, which might(?) reduce the tendency
to get bubbles.
....dac
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Received on Thu Oct 22 2020 - 06:00:03 PDT
