I noticed that in the current version (from git) of parm99.dat, there
is an additional dihedral entry line compared to a one-year old version
that I use:
--- one-year old parm99.dat
+++ current parm99.dat
H1-CT-C -O 1 0.80 0.0 -1. Junmei et al, 1999
+HC-CT-C -O 1 0.00 0.0 -2. Explicit of wild card X-C-CT-X
H1-CT-C -O 1 0.08 180.0 3. Junmei et al, 1999
HC-CT-C -O 1 0.80 0.0 -1. Junmei et al, 1999
HC-CT-C -O 1 0.00 0.0 -2. Explicit of wild card X-C-CT-X
HC-CT-C -O 1 0.08 180.0 3. Junmei et al, 1999
The goal seems to be to add a specific entry for H1-CT-C-O with
periodicity=2 corresponding to the wild card entry (X-C-CT-X), as it is
done for HC-CT-C-O right after. Thus I am wondering if this additional
line should not be (s/^HC/H1/):
H1-CT-C -O 1 0.00 0.0 -2. Explicit of wild card X-C-CT-X
otherwise HC-CT-C-O with periodicity=2 is entered twice.
--
Thomas Gaillard
Maître de conférences
Laboratoire de Biochimie
Ecole Polytechnique
91128 Palaiseau cedex
tel: +33 1 69 33 48 62
fax: +33 1 69 33 49 09
thomas.gaillard.polytechnique.edu
http://bioc.polytechnique.fr/~gaillard
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Received on Fri May 27 2011 - 09:00:02 PDT
