Re: NVT, NPT, order & combination

From: Kenno Vanommeslaeghe (
Date: Tue Aug 19 2014 - 12:17:27 CDT

On 08/19/2014 04:23 AM, Zeinab Emami wrote:
> I noticed that we SHOULD ALWAYS start the minimization with NPT

There's no thermostat or barostat in a minimization. You sound very
confused; don't you have a mentor who can teach you how simulations are
prepared and set up, and why things are done the way they are?

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