[ESPResSo-devel] [bug #33407] Inertial tensor missing in thermostat

[Rudolf Weeber]

URL:
  <http://savannah.nongnu.org/bugs/?33407>

                 Summary: Inertial tensor missing in thermostat
                 Project: ESPResSo
            Submitted by: rudolfweeber
            Submitted on: Thu 26 May 2011 04:13:54 PM CEST
                Category: Simulation core
                Severity: 4 - Important
                  Status: In Progress
             Assigned to: rudolfweeber
             Open/Closed: Open
         Discussion Lock: Any
                 Release: None
           Fixed Release: None

    _______________________________________________________

Details:

This bug only affects simulations with the ROTATIONAL_INERTIA feature turned
on (off by default).
In the rotational thermostat, a prefactor is missing. Therefore, rotational
degrees of freedom do not contain 1/2 kT if the respective component of the
inertial tensor is not unity.

A fix including test case is available in my git repo.




    _______________________________________________________

Reply to this item at:

  <http://savannah.nongnu.org/bugs/?33407>

_______________________________________________
  Message sent via/by Savannah
  http://savannah.nongnu.org/