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Added ASPP and GLUP to residuetypes.dat.
author
Justin Lemkul
<jalemkul@vt.edu>
Tue, 21 Jan 2014 15:40:36 +0000
(10:40 -0500)
committer
Gerrit Code Review
<gerrit@gerrit.gromacs.org>
Tue, 21 Jan 2014 16:17:48 +0000
(17:17 +0100)
CHARMM force fields use this nomenclature for neutral forms of
Asp and Glu, unlike other force fields that use ASPH and GLUH.
Change-Id: Id67ab0bf336d9da5bbd62a68b86e0a79609253d1
share/top/residuetypes.dat
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diff --git
a/share/top/residuetypes.dat
b/share/top/residuetypes.dat
index 1e8d527ed77e593017f9aced3ab1d72a8d49f4a1..22943e384bf668d4714733bf68d838a9a948f998 100644
(file)
--- a/
share/top/residuetypes.dat
+++ b/
share/top/residuetypes.dat
@@
-9,6
+9,7
@@
ASN1 Protein
ASP Protein
ASP1 Protein
ASPH Protein
+ASPP Protein
ASH Protein
CT3 Protein
CYS Protein
@@
-19,6
+20,7
@@
DALA Protein
GLN Protein
GLU Protein
GLUH Protein
+GLUP Protein
GLH Protein
GLY Protein
HIS Protein