Re: [AMBER] constant-pressure equilibration with a water droplet

From: Carlos Simmerling <>
Date: Mon, 29 Apr 2019 12:07:25 -0400

You could put the droplet into a box using leap, and then equilibrate to
reach liquid-vapor phase equilibrium, but you might need to look into which
water models have been tested to reproduce the proper vapor pressure at the
temperure you desire.

On Mon, Apr 29, 2019, 11:38 AM Anthony Bogetti <>

> 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 - 09:30:02 PDT
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