AMBER Archive (2003)

Subject: Re: AMBER: chemical potential

From: Petrodler_at_aol.com
Date: Wed Jul 30 2003 - 02:50:05 CDT

My standard state at the moment is the pure liquid at a definite temperature and a definite pressure. I think it is possible to calculate the chemical potential by the Gibbs Ensemble Monte Carlo Method. This method uses a box for the liquid phase and the vapor phase in equilibrium at the same temperature and the same pressure.
I want to consider the system by inserting a test particle from the vapor phase into the liquid phase at a random position. The inserted particle causes the internal potential energy to change by an amount. I want to calculate this change in potential energy. I think I have to do this a lot of times ( i think over 1000 times) to get an average of the changed potential energy. The excess chemical potential is than given by = - kT ln K and the konstant of equilibrium K = exp – (dG/kT). Is there a function in AMBER to simulate the Gibbs Ensemble Method ?
I think its not possible to calculate the two phases in one system, because of that I have to simulate the two phases separately, but how can I insert a particle of the vapor in the liquid phase at a random position over 1000 times ?

Thanks in advance,

Peter

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