UCL-CCS / TIES

Topology Superimposition based on joint graph traversal
MIT License
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Look into ambertools free energy pack #147

Closed bieniekmateusz closed 2 years ago

bieniekmateusz commented 4 years ago

It was mentioned in pmx/Groot paper that ambertools is also capable of preparing TI systems. It must be worth investigating the functionalities and comparing the approaches.