Hi,
I have noticed possible inconsistencies in the parameter files:
* in parm99.dat and parm94.dat (and parm10.dat):
one of the impropers (C -CM-CM-CT) is duplicated
* in parm99.dat (and parm10.dat)
the NY type is among non-bonded equivalencies to type N and also has
a non-bonded entry on its own, resulting in duplicated entry for NY
* in parm94.dat
the CA type (twice!) and the CM type are among non-bonded equivalencies
to type C and also have non-bonded entries on their own, resulting in
duplicated entries for CA and CM
--
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 Jun 17 2011 - 03:00:03 PDT
