On Thu, Feb 25, 2010, gunajyoti das wrote:
> I tried use xmin to minimize my system which has 193 atoms in
> implicit solvent. The minimization process stops after 450 steps. Is it
> because the energy minimization is completed or the "min.in" file is not
> having some important flags.
Try setting xmin_verbosity to 1, and cut to 999. Generally, for minimization
you should be using no cutoff (i.e. setting cut to a very large value). But
your results are odd, and something else may be going on. Increasing the
verbosity may help.
...dac
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Received on Thu Feb 25 2010 - 06:00:04 PST
