Lowe-Andersen Thermostat Speed

From: Nick Guros (nguros_at_gmail.com)
Date: Fri Mar 16 2018 - 13:59:43 CDT

Dear all,

I am using the Lowe-Andersen Thermostat in NVT for the first time, and want
to know if it is necessary/beneficial to modify my input file in any way
other than:

loweandersen on
loweandersentemp $temperature

to switch from Langevin (which I removed from the input file) because it
was used to initially equilibrate my system.

Making this change results in my simulation running many times slower than
when using Langevin; is this expected or am I missing a key modification? I
have tried reducing the loweandersen cutoff and rate parameters, but doing
so has not increased the speed of the simulation.

Any advice would be greatly appreciated, I could not find a previous post
which discusses the details and expected results of applying the
Lowe-Andersen Thermostat.


Nicholas Guros
Graduate Research Assistant
Laboratory of Molecular and Thermodynamic Modeling, UMD
Nanoscale Metrology Group, NIST

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