[gmx-users] Grandcanonical Ensemble

Mark Abraham mark.abraham at anu.edu.au
Tue Mar 15 14:45:59 CET 2011

On 16/03/11, mohsen ramezanpour  <ramezanpour.mohsen at gmail.com> wrote:
> Dear All
> 1-Does Gromacs support Grandcanonical ensemble too?

No. The number of particles is fixed at grompp time.

> 2-I want to increase the length of my simulation box during simulation,Is it possible?

Only via pressure-coupling.

> 3-As a result.I want to do my simulation in grandcanonical in the following way:
> As the length of my simulation box is increasing,I want to full the  new volume with water molecules.Is this possible with Gromacs?


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