[AMBER] constant-pressure equilibration with a water droplet

From: Anthony Bogetti <anthony.bogetti.gmail.com>
Date: Mon, 29 Apr 2019 11:37:40 -0400


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?

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Received on Mon Apr 29 2019 - 09:00:03 PDT
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