Hi dear Dave. thanks a lot.
I used addions2. and I will check.
thanks a lot again and have a nace day.
regards
El nov 28, 2014 9:32 AM, "David A Case" <case.biomaps.rutgers.edu> escribió:
> 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 - 08:00:03 PST
