On Fri, Jun 02, 2006, Thomas Pochapsky wrote:
> I am looking for a way to get individual
> angle/torsion/bond energy contributions to the total energy of the
> system at the end of the minimization routine in Sander; my output
> file has only the total energies. Is there a flag I am missing?
I don't think there is any flag you are missing. One probably has to modify
the code in $AMBERHOME/src/sander/ene.f to print out the extra information.
....regards...dac
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Received on Wed Jun 07 2006 - 06:07:09 PDT
