all atom simulations with explicit water molecules and langevin thermostat

From: Margaret S. Cheung (
Date: Thu Oct 04 2007 - 16:28:14 CDT


I thought that langevin dynamics is to approximate solvent dynamics
implicitly. In the NAMD script setting of all-atomistic simulations, the
langevin thermostat is turned on even explicit water molecules are
included. Could someone please shed light on me as I was confused by
this configuration? We ran all-atom simulations with and without
langevin thermostat and the energy distribution from both looked
different. Did user normally include langevin thermostat for all-atom
simulations with explicit water molecules? I google this question but
without much success in return. If someone has links to refer answers to
this question, please kindly let me know, too.
Thank you.
Margaret Cheung

Margaret S. Cheung
Assistant Professor
Department of Physics
629C Science and Research 1
University of Houston
Houston, TX 77204-5005
(O)713-743-8358 (F)713-743-3589

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