On Tue, Oct 12, 2010, Justine Shaw wrote:
> Now I am getting seg fault errors running with no shake and an NTP
> simulation!?
If you have waters, you *must* use shake. If you see SHAKE errors, try
reducing the time step (to 0.001 or even lower at the beginning), and arrange
to heat more slowly, and change the volume more slowly (i.e. a larger value of
taup.) If you have non-standard items in the force field, there may be some
instability there...I've lost track a bit of this thread. Some failures can
be tough to track down, but a "shake failure" is almost never cured by turning
shake off.
...good luck....dac
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Received on Tue Oct 12 2010 - 12:30:02 PDT
