[AMBER] small inconsistencies in parm99.dat and parm94.dat

From: Thomas Gaillard <thomas.gaillard.polytechnique.edu>
Date: Fri, 17 Jun 2011 11:43:23 +0200


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
AMBER mailing list
Received on Fri Jun 17 2011 - 03:00:03 PDT
Custom Search