[gmx-users] Test particle insertion in a specific region

[Sally Li]

Dear Gromacs Users,

I'm now simulating a water droplet with some vacuum space in a NVT
ensemble. I'd like to calculate the excess free energy for different shells
of the droplet via test particle insertion method, which I assume I should
first calculate the COM of the droplet, and then divide the droplet into
different bins and do TPI insertion for different bins.

I'm new ro Gromacs. Could anyone tell me how to do test particle insertion
in specific spherical shells or specific region?

I didn't see region options in TPI integrator. I guess I may miss something.

Thank you in advance.

Best wishes,
Sally