On Fri, Oct 30, 2020, Debarati DasGupta wrote:
>I was trying to set up a minimization (TI run) and I see that NMR bond
>angle Torsion energies are all 0.
>LISTIN=POUT
To add to what Carlos said: if you set LISTIN=POUT, you should see a
detailed printout of all the NMR calculations on the initial step. You
can check to see if they are defined the way you want, and see how the
energies are computed.
[If for some reason this info doesn't show up in parallel, just run a
single step calculation in serial mode.]
....dac
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Received on Fri Oct 30 2020 - 18:30:02 PDT
