HakyungKwon-TRI
commented
2 years ago Tian,
My apologies for the delay in following this up. I'm implementing the changes for compute_distance, and wondered whether you have a good ballpark number to use as distance cut-off (for determining whether a trajectory has converged or not). We can tweak this as we move along, but it would be good to have a number as a starting point.
On Tue, Nov 2, 2021 at 4:09 PM Tian Xie @.***> wrote:
@txie-93 https://github.com/txie-93 requested your review on: #30 https://github.com/TRI-AMDD/htp_md/pull/30 Implemented compute displacement.
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Compute the mean and max displacement for Li and TFSI.