From: patrick wintrode (pat_wde2_at_yahoo.com)
Date: Wed Feb 15 2006 - 08:37:16 CST
I'm trying to minimize my system and then slowly heat it to 310 degrees C. After 2000 minimization steps I run dynamics for 10,000 steps. The temperature is set to 0 and langevin dynamics and langevin piston are both turned off.
My heating protocol is
However, instead of slowing heating up in 31 degree increments, velocities are reassigned straight to 310 degrees at the first dynamics step.
Anyone have an idea of what I'm doing wrong?
Patrick L. Wintrode
Department of Physiology & Biophysics
Case Western Reserve University
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