[AMBER] sander termination upon reaching end temperature

From: Brandon Sim <simpavid.gmail.com>
Date: Fri, 29 Jun 2012 05:17:05 -0400

Dear Amber users,

Does sander stop equilibration when temp0 is reached, even when the number
of steps has not gotten to nstlim?

I ran three simulations with nstlim=10000, but all three ended at step
3500, resulting in 7 nanoseconds of trajectory and 35 frames (I wrote a
frame each 100 steps).

The temperature had already gotten to ~300 K , which was my temp0. Is this
expected behavior, is my script wrong somewhere?

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Received on Fri Jun 29 2012 - 02:30:02 PDT
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