On Fri, Mar 04, 2016, Taylor Harville wrote:
> The minimization ran correctly for these systems, but the heating
> of each full system would always blow up at step one.
Just to add to what Carlos already said: the energy at the end of the
minimization should exactly equal the energy at step 1 of MD. What you
describe above makes is sound like there is some difference between your
minimization parameters and your MD parameters. Look carefully (be sure to
set ntpr=1) to confirm that your starting energy for MD matches your ending
energy from minimzation.
....dac
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Received on Fri Mar 04 2016 - 06:00:04 PST
