multiple thermostats in adaptive tempering

From: Igaev, Maxim (Maxim.Igaev_at_Biologie.Uni-Osnabrueck.DE)
Date: Wed Feb 18 2015 - 11:20:52 CST

Dear NAMD users,

I have a system (protein + water box + ions, periodical BC, NVT ensemble) and am performing adaptive tempering to obtain faster conformational sampling.

So far I have been using only one thermostat (rescaleFreq 50, rescaleTemp 310) that controls the temperature of the entire system and is influenced by the adaptive tempering (adaptTempRescaling on). However, I want to have a thermostat (T0) that controls only the kinetic energy and that is unaffected by the adaptive tempering, and another thermostat which is controlled by the adaptive tempering and transforms the canonical ensemble at T1 to another temperature T2.

Is it possible to use multiple thermostats and, if yes, how can one implement this in the config file?

Thanks in advance!


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