search

UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
5 stars 1 forks source link

The wrong number of ions - MCL1 L1 L8 #137

Closed bieniekmateusz closed 4 years ago

bieniekmateusz commented 4 years ago

A considerable number of systems were affected, see ions: TIES Validation.xlsx

bieniekmateusz commented 4 years ago

For this reason, add extra checks that monitor the number of ions.

First, we know what the charge is - because that is given. So there should be the corresponding number of ions for that. Therefore, tell the algorithm specifically