Re: AMBER: const-P MD at high T

From: Bill Ross <>
Date: Mon, 18 Oct 2004 12:16:26 -0700 (PDT)

> what is the density of water at 600K/1atm? pretty low.

Good point - I'd forgotten the physical reality. If the problem
is the 'programming reality' that the system expands too rapidly
or too far for ewald to handle the change, you could try starting
by setting whatever high pressure is needed to keep your original
density, and either relax that gradually to 1 atm to achieve the
desired low density, or increase it to achieve density=1, although
the force field might not work in this extreme situation (e.g. vdw
forces may not be strong enough to prevent electrostatic fusion).

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Received on Mon Oct 18 2004 - 20:53:00 PDT
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