Re: problems in equilibrating NaCl solution

From: David A. Case <>
Date: Fri 24 Jan 2003 14:20:12 -0800

On Tue, Jan 21, 2003, Seongeun Yang wrote:
> I'd like to get the free energy change for Na+ -> K+ perturbation in water.
> To do this, I've been trying to prepare equilibrated NaCl solution.

> But in all cases, two ions get together while equilibrating the box and
> energy explodes.

We would need more details; this should not be happening. You might
try turning off vrand, but I suspect there is something funny about your
system that is not obvious from the information you gave.


David A. Case                     |  e-mail:
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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Received on Fri Jan 24 2003 - 14:20:12 PST
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