I think most people just use constant volume at high temperature for
annealing.
On Mon, Apr 1, 2019, 11:21 AM Shayna Hilburg <shayna.hilburg.gmail.com>
wrote:
> 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.
>
> Thanks!
> -Shayna
>
> On Sat, Mar 30, 2019 at 4:53 PM David Case <david.case.rutgers.edu> 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 - 08:30:04 PDT
