Desmond simulation

Prepare a system and run a Desmond MD simulation. Individual frames are then extracted and analyzed in terms of hydrogen bond network and atom distance. [Requires: Desmond] [Keywords: Moleclar dynamics simulation, trajectory, snapshots, jobcontrol, distance, hydrogen bond, atom selection]


This is a companion discussion topic for the original entry at https://kni.me/w/NoT922_3oVVl22Z3