Re: solvatebox

From: Luis Gracia <>
Date: Wed 18 Dec 2002 10:58:47 -0500

Luis Gracia wrote:
> 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

I just figure out what happens: I used solvatebox with the 'iso' keyword
, which automatically reorients the solute. Without the 'iso' keyword no
reorientation is made.

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
Received on Wed Dec 18 2002 - 07:58:47 PST
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