Problem heating the system

From: patrick wintrode (
Date: Wed Feb 15 2006 - 08:37:16 CST

Hi all,

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

reassignFreq 200
reassignTemp 0
reassignIncr 31
reassignHold 310

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
Assistant Professor
Department of Physiology & Biophysics
Case Western Reserve University

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