On Fri, Nov 28, 2014, Carlos Romero wrote:
>
> I am trying to minimize a file that contain gp alfa 2 beta 3. I added 130
> lactate ions previously derived With RED tools. but the file.out of
> minimization shows something like:
>
> ENERGY = NaN
> RMS = NaN
You don't say how you added the lactate ions. Be sure to check for bad
overlaps in your initial structure (use the checkoverlap action in cpptraj),
and visualize your structure (in a program like VMD or Chimera) to look for
problems.
This usually comes from having two atoms on top of each other (i.e. with the
same coordinates).
...good luck....dac
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Received on Fri Nov 28 2014 - 08:00:02 PST
