[gmx-users] How to turn off Langevin thermostat for NVE Simulation

WU Yanbin wuyb02 at gmail.com
Wed Mar 28 01:19:15 CEST 2007

  I would like to run NVE Simulation and so I turn off the Temperature
coupling (Nose-Hoover or Beredsen).
  Yet I guess the Langevin thermostat coupling is still on (From the manual,
in .mdp file, for Langevin Dynamics, if bd_fric is set to be zero, the
friction coefficient for each particle is calculated as mass/tau_t.)
  Does it influence my NVE simulation? Any method to turn the Langevin
Dynamics off? Thanks.

WU Yanbin
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