AMBER Archive (2002)

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

From: dianah_at_unm.edu
Date: Thu Sep 26 2002 - 20:04:38 CDT

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?