cmelab / polybinder

Initialization of thermoplastic polymer systems to simulate thermal welding
GNU General Public License v3.0
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Large, single chain simulations #44

Closed chrisjonesBSU closed 3 years ago

chrisjonesBSU commented 3 years ago

This PR addresses a couple of issues related to starting and simulating large, single chains (e.g. 500mers) where the goal is to have large simulation volumes (i.e. box edge length ~ length of completely stretched out monomer).

1. Skips PACKMOL

2. Allows user to pass type of neighbor list used.

chrisjonesBSU commented 3 years ago

I'm going to close this for now...I don't think this is a good permanent solution. Will probably add functionality initializing single large molecules in a separate, larger PR.