Adaptive Tempering - Velocity Rescaling

From: Sachin Natesh (snatesh_at_uchicago.edu)
Date: Mon Aug 31 2015 - 09:45:16 CDT

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Hello all,

I am trying to implement adaptive tempering in NAMD for enhanced
conformational sampling, but am having trouble with the system
configuration. I notice that when using velocity rescaling
(adaptTempRescaling=on, adaptTempLangevin=off) to realize the adaptive
temperature update, the system thermostat (langevin) remains at the value
initially set (e.g. 300K). Additionally, the log file shows that adaptive
tempering is working, though the temperature (ADAPTEMP) increases and
remains at the upper bound of the temperature range set in the config file.

Should Langevin dynamics be turned off when using the velocity rescaling
thermostat to use updated temperatures from adaptive tempering?

Any insight on this matter would be appreciated.

Best,

Sachin Natesh

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