**From:** Sebastian Stolzenberg (*s.stolzenberg_at_gmail.com*)

**Date:** Mon Oct 13 2008 - 23:50:43 CDT

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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

**Next message:**Floris Buelens: "Re: FEP: How check equilibration sufficiency? calculate dG?"**Previous message:**Peter Freddolino: "Re: Constraints protocol"**In reply to:**Jerome Henin: "Re: FEP: delta_G, memory of Hamiltonians corresponding to last G value?"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]

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