On Sat, Feb 04, 2006, andy ng wrote:
>
> Does anyone know what cause this strange problem in the complex output
> file of my minimization?
>
>
> VDWAALS = 4508907.4378 EEL = -3854.6022 EGB = NaN
^^^^^^^^^^^^^^^o
You probably have two atoms (almost) on top of each other. Try using the
"checkoverlap" command in ptraj to analyze this.
...dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Feb 05 2006 - 06:10:07 PST
