Hi,
As Dr. Smith pointed out, there is a missing angle parameter in
$AMBERHOME/dat/leap/parm/frcmod.ff03ua for HID C2-CC-CV. I made a patch for
this angle, here it is:
----------------------------------------------------------------------------
--- dat/leap/parm/frcmod.ff03ua.orig 2006-08-10 19:50:26.000000000 -0700
+++ dat/leap/parm/frcmod.ff03ua 2006-09-06 17:24:14.000000000 -0700
.. -66,6 +66,7 ..
C2-CC-NA 70.0 120.00 AA his
C2-CC-CW 70.0 120.00 AA his
C2-CC-NB 70.0 120.00 AA his
+C2-CC-CV 70.0 120.00 AA his
C3-C1-OH 50.0 109.50
C1-OH-HO 55.0 108.50
CT-C1-OH 50.0 109.50
----------------------------------------------------------------------------
Best,
--
Mengjuei Hsieh, Luo group, Molecular Biology and Biochemistry, University of
California Irvine. Tel: 49562, Address: 3144 Natural Science I building,
UCI, Irvine CA 92697-3900. Group Homepage: http://rayl0.bio.uci.edu/
Received on Wed Nov 15 2006 - 06:07:34 PST
