Hi everybody!
I just realized that the angle term HW-OW-HW that appears in parm96 is
not output to the parm/topol file when creating a simple water molecule
with leap. I tried removing the bond H1-H2 of the TP3 water model, but
still does not appear. Does anybody know how to make leap output this
angle to the parm/topol file?
Ocasionally I need this angle instead of the H1-H2 bond in the
definition of a TIP3P water molecule.
Thank you very much. Best,
Luis
--
Luis Gracia, PhD
Dept. Physiology & Biophysics, 21-280
Mt Sinai School of Medicine
One Gustave L. Levy Place, New York NY 10029
Tel: (212) 241-0858 --- Fax: (212) 860-3369
e.mail: luis.gracia_at_mssm.edu
Received on Tue Jan 21 2003 - 08:57:16 PST
