FEP output dEavg and dG

From: Payel Das (daspa_at_us.ibm.com)
Date: Fri Mar 21 2008 - 16:26:02 CDT

Hello all,

I noticed that dE_avgs and dGs are different in the FEP output file, which
should not be the case if a TI formulation is used. Can anyone please
clarify for me how exactly dG is calculated from dEavg in a FEP
calculation?

Thanks,

Payel Das
IBM TJ Watson Research Center, NY

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