[gmx-users] The time for the temperature and pressure coupling

Erik Marklund erikm at xray.bmc.uu.se
Thu Feb 7 09:59:32 CET 2013


Perhaps a side point: Temperature and pressure can not be seen as  
constraints to the system at any given instant in the sense that e.g.  
the instantaneous kinetic energy perfectly match the temperature at  
every time step just because you have a thermostat. Time and ensemble  
averages will, however, reflect the temperature and pressure coupling.


On Feb 6, 2013, at 11:28 PM, Bao Kai wrote:

> Dear Gromacs Team,
> I have a small question related to the scheme of the MD in Gromacs.
> When are the temperature and pressure constrains are enforced, before
> the update of the velocity and position or after?
> Thank you very much.
> Best Regards,
> Kai
> -- 
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