free energy in sander

From: Joseph Fernandez <>
Date: Thu, 10 Apr 2003 14:32:52 -0700 (PDT)

AMBER 7 manual mention that Sander could be used for
free energy calculations (using TI) for OH -> O-
process (since vdW parameter for H bonded to OH is
zero). Could this be used for NH4+ to NH3 if dummy
atom is defined with zero vdW? If so does klambda
have to be greater than 1?

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Received on Thu Apr 10 2003 - 22:53:01 PDT
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