[AMBER] how to understand disappearing atoms no contribution to DVdl

From: Junjian Miao <junjianmiao.gmail.com>
Date: Wed, 23 Feb 2011 22:13:45 +0800

Hi all,

 

in the amber10 manual, there is a sentence “It means that any bond, angle, dihedral or 1-4 term that involves at least one appearing or disappearing atom is not scaled by λ and does not contribute to <∂V/∂λ>”(p106), how to account for it? the attachment includes my understanding, please read it. thank you in advance!



best wishes,

Junjian





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Received on Wed Feb 23 2011 - 06:30:04 PST