On Wed, Apr 23, 2014, Fabiana Caporuscio wrote:
> I run some
> tests with the Amber10 version of xmin and I found that the xmin minimizer
> stops before it reaches either maxcyc or drms. I tried different drms and
> maxcyc values but minimizations always stop at the same step returning the same
> results. At every step RMS=0.0 values are reported except in the 'FINAL
> RESULTS' section. This is one of my input files:
>
xmin requires (assumes) a very smooth potential energy surface, but you are
doing a gas-phase calculation with a pretty short cutoff (of 12 Ang.). Try
setting cut=9999. and see if that helps.
....dac
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Received on Wed Apr 23 2014 - 05:00:02 PDT
