FEP: How check equilibration sufficiency? calculate dG?

From: Sebastian Stolzenberg (s.stolzenberg_at_gmail.com)
Date: Mon Oct 13 2008 - 23:50:43 CDT

Dear Jerome,

I would like to to check, if for a step lambda1->lamba2, the FEP
equilibration time was sufficiently long.
One criterion I was thinking of was checking convergence of G_1 and G_2
(corresponding to lambda1 and lambda2 respectively)- are these
quantities possible to calculate from the FEP output?
I tried using the energy values, but immediately saw that the numbers
are so large that they will cause overflow in the exponentials of the
partition functions.

Is there a special trick to calculate G_1 or G_2? How did you calculate dG?

Thank you,
Best,
Sebastian

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