From: Margaret S. Cheung (mscheung_at_uh.edu)
Date: Thu Oct 04 2007 - 16:28:14 CDT
Hi,
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.
Sincerely,
Margaret Cheung
-- Margaret S. Cheung Assistant Professor Department of Physics 629C Science and Research 1 University of Houston Houston, TX 77204-5005 email: mscheung_at_uh.edu (O)713-743-8358 (F)713-743-3589 http://www.phys.uh.edu/~mscheung/
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