Re: Constant pressure equilibration in a system with a solvent cap

From: David Smith <>
Date: Fri 27 Sep 2002 18:11:19 +0200 wrote:
> Hi,
> we used the solvate cap command to solvate a sphere of 30 Angstroms of
> water around the region of interest of our large DNA-protein system. Is
> it possible to run a constant pressure equilibration run with a
> solvated cap? That is, will the radius(volume) of the solvated cap
> adjust to achieve a constant pressure, or is the radius of the solvated
> cap fixed?

I don't know if this will be of any use but my way around this was as

I ran a constant pressure equilibration of my system in a periodic box
of water until I got a good density.
I then cut out a sphere of the radius I wanted and used it in my
non-periodic (droplet) calculations.

If you are interested and need any help with this procedure, please feel
free to ask.

Good luck.

Dr. David Smith
Department of Chemistry
Ludwig Maximilians University
Butenandt-Str. 5-13, D-81377 Munich
Tel.: +49 (0)89 2180 7740
Fax.: +49 (0)89 2180 7738
Received on Fri Sep 27 2002 - 09:11:19 PDT
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