First release of Q2MM under maintenance and development by @mmfarrugia
Release Notes are brief due to a history of unreleased changes prior to new stewardship and the anticipation of a new release within the next couple of months.
Summarized Changes:
- integration of the FUERZA or seminario method from Seminario, J.M. (1996), Calculation of intramolecular force fields from second-derivative tensors. Int. J. Quantum Chem., 60: 1271-1277. https://doi.org/10.1002/(SICI)1097-461X(1996)60:7<1271::AID-QUA8>3.0.CO;2-W as a script seminario.py which will estimate initial force constants for bonds and angles.
- Various bug fixes from the Issues page as well as internal emails
- Updated python package compatibility
Contributors
mmfarrugia