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[ESPResSo-users] Choice of timestep and langevin-gamma

From: Clemens Jochum
Subject: [ESPResSo-users] Choice of timestep and langevin-gamma
Date: Tue, 19 Sep 2017 13:11:09 +0200
User-agent: Mozilla/5.0 (X11; Linux x86_64; rv:52.0) Gecko/20100101 Thunderbird/52.3.0

Dear all,

I read previously that for a system with Temp = 1. and mass = 1. a good
value for the timestep is 0.01. I have TempĀ  = 2.5 and mass1 = 20 and
mass2 = 660. Is it correct to assume that I can scale the timestep
inversely to the thermal velocity with a factor of (m / kT)^(1/2) ~ 3
(using the mass1)? I have been using a timestep of 0.05 = 5e-15 s so far
without any major problems.

The other parameter I am concerned about is gamma of the
langevin-thermostat. So far I just used gamma = 1. = 10 ps^-1, which as
I recently read is a little bit high. In my system I simulate a charged
macromolecule with counter-ions in an implicit solvent (water). Is a
value of gamma = 0.2 = 2 ps^-1 a good fit?


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