AMBER Archive (2003)

Subject: Re: AMBER: chemical potential

From: David A. Case (case_at_scripps.edu)
Date: Tue Jul 29 2003 - 09:50:23 CDT

On Tue, Jul 29, 2003, Petrodler_at_aol.com wrote:
>
> I want to calculate the chemical potential of a solventbox.
> Is it possible to calculate the chemical potential by AMBER ?

Can you define more carefully what you mean by the chemical potential of
a solvent box? Can you point to such a calculation using some other
simulation package?

If the desired standard state is an ideal gas, then this is probably equivalent
to calculating the transfer free energy from gas to liquid of a single solvent
molecule. This can be done by "disappearing" one solvent molecule (in both
the gas and liquid phases). See section 5.6.18 of the Users' Manual.

On the other hand, if your standard state is the pure liquid (say at some
different temperature) that would require more work.

..good luck...dac 

-- 

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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
10550 N. Torrey Pines Rd.         |  home page:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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