NPT Simulation with constant ratio between the cell dimensions

Hello all,

I wish to perform the NPT simulation of a polymer film such that the ratio between the three cell dimension remains constant.

I went through the fix NPT documentation, and thinks that the below command will serve my purpose:

fix 1 all npt temp 300 300 100 iso 1 1 1000 drag 0 mtk yes nreset 200000

Do I need to make any changes to the above command??

I would be grateful for any suggestions.

Thank you,
Sanjeet

The relevant option to have an isomorphic change of the simulation box is the iso keyword. Of course, you also want to adjust the coupling constants of the thermostat and barostat.

Dear Roscioni,

Thank you for your reply.

I will try with the iso keyword and different coupling constants for barostat and thermostat.

Thank you,
Sanjeet