AMBER Archive (2002)

Subject: solvatebox

From: Luis Gracia (luis.gracia_at_mssm.edu)
Date: Tue Dec 17 2002 - 18:52:07 CST

hi everybody!

Does the solvateBox command in LEaP (amber 6) orient the solute molecule
before adding the waters? I thought it shouldn't do it as it says in the
manual to use alignAxes to do it, but it seems to me that it actually
orients the solute (well, xleap clear shows that re-orientation
graphically). Is there a way to avoid this orientation?

Thanks a lot and happy holidays to everybody.

Kind regards, 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