On Wed, Nov 08, 2006, Rachel wrote:
> vlimit exceeded for step 0 ; vmax = Infinity
>
> tempi = 0.0,
> temp0 = 300.0,
> ntt = 3,
> gamma_ln = 1.0,
As a wild guess, try a short (10 step) simulation with tempi set to some small
but non-zero value. It is possible that Langevin dynamics has some bad
behavior when all the velocities are zero. Alternatively, try a short
simulation with ntt=1.
This is shooting in the dark, but it is simple enough to be worth a try.
...good luck....dac
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Received on Sun Nov 12 2006 - 06:07:10 PST
