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

From: David A. Case <>
Date: Fri 27 Sep 2002 08:26:09 -0700

On Thu, Sep 26, 2002, 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:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
The Scripps Research Institute    |  phone:        +1-858-784-9768
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Received on Fri Sep 27 2002 - 08:26:09 PDT
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