AMBER Archive (2003)

Subject: shake and H-O-H angle

From: Luis Gracia (luis.gracia_at_mssm.edu)
Date: Tue Jan 21 2003 - 10:57:16 CST

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