AMBER: heating

From: Gustavo Pierdominici Sottile <gsottile.unq.edu.ar>
Date: Tue, 08 Mar 2005 19:20:34 -0300

Dear Amber users,
                        I have the problem of the vlimit exceded as soon as
I start the heating. What I did is this: from the crystallografic pdb , I
use leap with the option solvateCap so as to have the protein in a sphere.
The I practiced a quit optimization , and with the last structure I used it
to start the heating procedure. Using both tempi=0.0 (so velocities are
calculated from the forces), or tempi=1.0 (so as to try other thing) ; the
problem of vlimit exceded appears at the step number 80. Then it goes on and
explotes.
I see the initial structure and seems to be write. When I use solvateCap of
tleap the parameter [closeness] is the default one (1.0)
I use amber7
If someone knnows what is happening and/or how can I do to see which is the
reason of the problem, please write me
Thanking in advance
Gustavo


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Received on Tue Mar 08 2005 - 22:53:00 PST
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