“classic” TPS with openpathsampling for capped alanine dipeptide

capped alanine dipeptide notebooks

• 1 pytorch: setup and TPS
• 2: analysis
• ANN assisted TPS on capped alanine dipeptide 1
• HIPR
• 1.5 keras: continue TPS with new storage

This folder contains notebooks showcasing how to learn the committor of the transition between the C7_eq and α_R states of capped alanine dipeptide. The protein is described using an internal coordinate representation to achieve a translation- and rotation-invariant description.