[Chimera-users] info about energy in the minimize module
meng at cgl.ucsf.edu
Thu Dec 18 10:59:51 PST 2008
Information on total energy and gradient norm is sent to the Reply Log
(under Favorites in the menu).
Currently there is a minor bug in that the reported step number is
reset to 0 after each display update, but that does not affect the
energy information. For example a 100-step minimization with updates
every 10 frames reports the energy at step 0, step 10/step 0, step
10, ... instead of step 0, 10, 20, 30 ... I've filed a bug report on
Generally most information generated by various tools will be sent to
the Reply Log.
Elaine C. Meng, Ph.D. meng at cgl.ucsf.edu
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco
On Dec 18, 2008, at 2:22 AM, Bruno Villoutreix wrote:
> not sure this is the right place to ask...
> when running minimization in Chimera, do you have a window that show
> the energy values before and after the process ? or should this be
> done via a terminal window using the nogui option ?
> maybe the info is here around but could not find it so far
> many thanks
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