[gmx-users] initial temperature

[Anton Feenstra]

Roman Martonak (CSCS) wrote:
[...]
> What is the reason for this behaviour ? Is the factor of about 1.3 related
> to the fact that there are 4 atoms including the dummy one and only 3 real
> atoms ?

Quite possible. Temperature is related to velocities and number of degrees
of freedom. Constraints (e.g. bonds with Lincs or Shake) are subtracted,
but I'm not sure if this is done properly for dummy atom constructions.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
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|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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