AMBER Archive (2003)

Subject: Re: problems in equilibrating NaCl solution

From: David A. Case (case_at_scripps.edu)
Date: Fri Jan 24 2003 - 16:20:12 CST

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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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