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[ESPResSo-devel] Langevin thermostat (cool/heat)

From: Jakub Krajniak
Subject: [ESPResSo-devel] Langevin thermostat (cool/heat)
Date: Tue, 24 Mar 2015 15:39:43 +0100
User-agent: Mozilla/5.0 (X11; Linux x86_64; rv:31.0) Gecko/20100101 Thunderbird/31.5.0

Dear all,

I have a question on Langevin thermostat, mainly the heat/cool down part.

Looking into the code:

void thermo_heat_up()
if(thermo_switch & THERMO_LANGEVIN) {
langevin_pref2_buffer = langevin_pref2;
langevin_pref2_rotation_buffer = langevin_pref2_rotation;
langevin_pref2 *= sqrt(3);

Why pref2 is multiply by sqrt(3), is it some rule of thumb or is there any theory after that?

Could this heat/cool part cause some instability if the integrator is restarted too often?

Best regards,


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