On Thu, Sep 26, 2002, dianah_at_unm.edu wrote:
>
> 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?
>
No, the cap radius is fixed (unless you adjust it yourself, manually, as the
simulation proceeds.) Since your model is a droplet of water, surrounded
by vacuum, it is not clear in this case what "constant pressure" would mean in
any case.
..hope this helps...dac
--
==================================================================
David A. Case | e-mail: case_at_scripps.edu
Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896
The Scripps Research Institute | phone: +1-858-784-9768
10550 N. Torrey Pines Rd. | home page:
La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Fri Sep 27 2002 - 08:26:09 PDT
