At 03:51 PM 4/30/2004, you wrote:
>Hi amber users,
>I would like to know that like we can specify the convergence criterion
>during minimization using DRMS, is it possible to specify some kind of
>criteria regarding the energy of the system?
It might be helpful to know more about why you want to do this.
Meanwhile...
Once the norm of the gradient becomes very small, sander's minimizer has
located a local minimum on your systems potential energy surface.
Doing additional minimization, based on other convergence criteria, will
not cause sander to explore other minima (low energy conformations).
If you are curious about the structure of your system at an intermediate
minimization step (on the way to the local minimum), I suppose that you
could first run past the energy value of interest (you can manually monitor
the output files). Then you could get coordinates for that structure by
starting over, with MAXCYC set to the step of interest.
Chris
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Received on Fri Apr 30 2004 - 19:53:00 PDT
