Adjust heavy atom mass and charges when removing hydrogens for UA sims

cmelab / polybinder

Initialization of thermoplastic polymer systems to simulate thermal welding

GNU General Public License v3.0

2 stars 5 forks source link

Adjust heavy atom mass and charges when removing hydrogens for UA sims #82

Closed chrisjonesBSU closed 2 years ago

chrisjonesBSU commented 2 years ago

A new PR will soon add partial charges for the all-atom systems, so it will be especially important going forward to correctly handle running united atom simulations.

chrisjonesBSU commented 2 years ago

Fixed by #89