pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an up-to-date API documention please check our website:
@pm-blanco I have added a function setup_gcmc that allows for setting up simulations where the system is coupled grand-canonically to a reservoir at a given salt concentration. The design of the function is similar to the setup of the grand-reaction method; optionally one can provide again a function that calculates the activity coefficient in order to correctly set up the method in the case of an interacting system.
A minimal example is provided in samples/salt_solution_gcmc.py; this script is also used in two tests I added to the testsuite, one of them for an ideal system and the other one for an interacting system. Both of these tests check if the GCMC implementation leads to the expected (input) concentration of salt.
Solves #37
@pm-blanco I have added a function
setup_gcmcthat allows for setting up simulations where the system is coupled grand-canonically to a reservoir at a given salt concentration. The design of the function is similar to the setup of the grand-reaction method; optionally one can provide again a function that calculates the activity coefficient in order to correctly set up the method in the case of an interacting system.A minimal example is provided in
samples/salt_solution_gcmc.py; this script is also used in two tests I added to the testsuite, one of them for an ideal system and the other one for an interacting system. Both of these tests check if the GCMC implementation leads to the expected (input) concentration of salt.