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.
..regards...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
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La Jolla CA 92037 USA | http://www.scripps.edu/case
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Received on Fri Jan 24 2003 - 14:20:12 PST
