Hi,
I constructed an amorphpus cell with 2 polymer chains and 600 argon molecules in order to avoid ring catenations and spearing. Is it possible to remove these gas molecules gradually (e.g. 200 molecules in each step) with geometry optimization after each step in order to reach an optimized amorphous cell with only my 2 polymer chains?
I constructed an amorphpus cell with 2 polymer chains and 600 argon molecules in order to avoid ring catenations and spearing. Is it possible to remove these gas molecules gradually (e.g. 200 molecules in each step) with geometry optimization after each step in order to reach an optimized amorphous cell with only my 2 polymer chains?
