Feature Requests item #2885462, was opened at 2009-10-24 18:23
Message generated for change (Tracker Item Submitted) made by annulen
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Category: None
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Konstantin Tokarev (annulen)
Assigned to: Nobody/Anonymous (nobody)
Summary: Compare geometries from two files
Initial Comment:
For quantum chemistry it’s often needed to compare geometries from two (or more) computations. Similarity can be formilized as root mean square of differences in each coordinate of each atom in molecule
You can respond by visiting:
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