Re: [AMBER] varying pressure conditions?

From: Shayna Hilburg <>
Date: Mon, 1 Apr 2019 11:21:07 -0400

I'm looking to anneal a kinetically trapped structure that is solvated in
explicit water. I'd like to use elevated temperature without the water
boiling, so increasing pressure would allow me to go to higher temperature.
I just changed the pressure abruptly before doing the temperature anneal as
a work-around, but doing both at the same time would be nice.


On Sat, Mar 30, 2019 at 4:53 PM David Case <> wrote:

> On Mon, Mar 25, 2019, Shayna Hilburg wrote:
> >
> >Is there a way to vary pressure through the simulation?
> I don't think there is. Probably has never been desired by any
> developer. Can you say what sort of application for this you have in
> mind? What would the initial and final pressures be? (And why)?
> ...thanks....dac
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Received on Mon Apr 01 2019 - 08:30:03 PDT
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