Widening capability of ensemble system build

matta-research-group / SwiftPol

Tools for polymer molecular dynamics simulations

https://matta-research-group.github.io/SwiftPol/

BSD 3-Clause "New" or "Revised" License

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Widening capability of ensemble system build #1

Open hannaomi opened 2 months ago

hannaomi commented 2 months ago

build.PLGA_system() needs to be able to build disperse systems for different polymers. Will work with @DanielLYork to test new functions for modelling chitin and other polymers

hannaomi commented 1 month ago

Update: build module can now build polyamides, polyesters, polyolephins. Examples can be seen in chitin example notebook and rxn SMARTS notebook. Dan to test