On Mon, Feb 14, 2022, Vic De Roo wrote:
>
> NSTEP ENERGY RMS GMAX NAME NUMBER
> 5249 -1.7686E+05 8.1124E-01 1.3333E+02 H2 69725
>
>BOND = 11896.5815 ANGLE = 3134.1516 DIHED = 10309.9775
>VDWAALS = 16903.7553 EEL = -217213.3077 HBOND = 0.0000
>1-4 VDW = 3511.3187 1-4 EEL = -5398.5000 RESTRAINT = 0.0000
5000 minimization steps is a lot: probably more than enough to start an MD
run from the outputs. Was there some message in the output file right
before the snippet you quote above?
I'd visualize the final coordinates and see if things look OK. But it's
likely you can go ahead with MD.
....dac
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Received on Thu Feb 17 2022 - 10:30:02 PST
