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UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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Account for the .frcmod penalty numbers #161

Closed bieniekmateusz closed 2 years ago

bieniekmateusz commented 4 years ago

For example, in the case of ptp1b the dihedral pentalties appear large, but their meaning is currently not checked:

cd-cc-ss-cc   2    2.200       180.000           2.000      same as X -c2-ss-X , penalty score=232.0
c -cc-ss-cc   2    2.200       180.000           2.000      same as X -c2-ss-X , penalty score=232.0
cd-cd-os-c3   2    2.100       180.000           2.000      same as X -c2-os-X , penalty score=232.0