Random Velocities Question

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Tue Jul 03 2018 - 22:09:44 CDT

I've been told that NAMD has randomized velocities built in now. If you run a simulation, and then submit that simulation again, the velocities are automatically randomized, is that true? If so, how do I turn that off? I would like to run the same exact simulation again, but only change the partial charges on my ligand. If the velocities are randomized in the same simulation, then I won't know if the partial charges or the new velocities changed my results. I am looking to see how much the different partial charges has an effect on my results. Thanks!

Kelly L. McGuire

PhD Scholar

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602

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