Hello,
I am trying to equilibrate my system of a solute molecule in a water
droplet. I have successfully performed a minimization and a
constant-volume equilibration. How can I perform a constant-pressure
equilibration? I get an error saying that NTB cannot be zero when using
NTP > 0. What is best practice in terms of equilibrating with a water
droplet? Are there any example input scripts I could see?
Thanks,
AB
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Received on Mon Apr 29 2019 - 09:00:03 PDT
