Moving atoms into simulation cell after MD step
When I did the simulation of liquid using ASE combined with our machine learning potential package, I found there is no PBC condition to constrain the position of atoms after MD updating.
I modified the function set_positions(self,...) as following:
self.set_array('positions', newpositions, shape=(3,)) scaled = self.get_scaled_positions() self.set_scaled_positions(scaled)
and, ASE works well for the simulation of liquid!
I'm not sure whether this is a bug.
Thank you!!!