On Fri, Nov 09, 2012, Sangmin Lee wrote:
>
> In LMOD minimization using NAB, I got trajectory coordinates from
> lmod_traj below. But there are much fluctuation on energy distribution
> of obtained coordinates. I think in the process of obtaining trajectory
> coordinates seems to have been wrong.
What do you mean (in quantitative terms) by "much fluctuation"? The LMOD
process is designed to go up and down in energy, in order to go over barriers.
The main purpose of the "trajectory" is to allow one to visualize the search
procedure that is followed.
....dac
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Received on Fri Nov 09 2012 - 05:30:02 PST
