[AMBER] glycine sidechain contribution in MM-GBSA decompostion

From: caobb0214 <caobb0214.163.com>
Date: Tue, 27 Mar 2012 09:05:04 +0800 (CST)

dear all,
  I did a per-residue decompostion with mm_pbsa.pl in amber9. The total contribution from each residue to overall delta binding free energies
seemed to be fine. However, when I chekced the backone and sidechain energy decomposition for each residue I found that one glycine residue had a non-zero side chain contribution (about -0.1kcal). Supposedly, the residue of glycine has no sidechain, thus its sidechain contribution should be zero. Can anybody give me some hints about this inconsistency of glycine sidechain contribution.
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Received on Mon Mar 26 2012 - 18:30:04 PDT
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