AMBER Archive (2005)

Subject: AMBER: heating

From: Gustavo Pierdominici Sottile (gsottile_at_unq.edu.ar)
Date: Tue Mar 08 2005 - 16:20:34 CST

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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu