AMBER Archive (2006)

Subject: RE: AMBER: ff03 GLY HAs atom type

From: Yong Duan (duan_at_ucdavis.edu)
Date: Tue Nov 21 2006 - 11:41:17 CST

 
The Gly HA2/HA3 should have type H0 (it is "0" as in 0, 1, 2, 3 ...), not
H1, to differentiate this particular alpha-carbon H from others.
 
yong

-----Original Message-----
From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
Sandro Fornili
Sent: Tuesday, November 21, 2006 8:21 AM
To: amber_at_scripps.edu
Subject: AMBER: ff03 GLY HAs atom type

Dear all,

 

In ff03 the atom type of GLY HA2 and HA3 is HO rather than H1. Is it is a
typo or related to peculiar properties of glycine? I was not able to find a
specific answer in Duan et al. JCC 24 (03) 1999.

 

Many thanks

 

Sandro

 

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