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 -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
