On Fri, Sep 03, 2010, Eliana Asciutto wrote:
>
> While applying rdc restraints, is it possible to have the rdc violations
> printed for each step? (instead of having the report at the end of the
> simulation).
Printing of NMR restraint energies is controlled by the variable "iprint".
If you go to runmd.f or runmin.f (in $AMBERHOME/src/sander), you could modify
the code to print at every step. I don't think there is any way to do this
without modifying the code, but this is very simple (just search for "iprint"
in runmd.f.)
...good luck...dac
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Received on Sat Sep 04 2010 - 08:30:03 PDT
