[gmx-users] Constant Volume Simulation.
mark.abraham at anu.edu.au
Sat Jul 1 08:58:16 CEST 2006
> Dear users, How can I do a constant volume simulation in Gromacs? By
> removing Pressure coupling, it is constant pressure.
No. Constant pressure is a bit of a misnomer - the algorithms used to
achieve "constant pressure" simulations use feedback mechanisms to keep
the pressure close to constant. Ditto temperature.
> By removing both
> Pressure and Temp coupling, it will be constant energy simulation.
Yes, but it is also constant volume, since in general you must do work to
change the volume of a system.
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