Paolo Tosco 82ea43a919 - fixes #3781 (#3975) ...

- fixes energies and gradients for dihedral and angle constraints in both MMFF and UFF
- adds butane scan tests for MMFF and UFF
- reduce huge angle/dihedral restraint force constants that cause the minimizer to struggle in tests

Co-authored-by: Paolo Tosco <paolo.tosco@novartis.com>

2021-03-26 12:53:33 +01:00

..

CMakeLists.txt

Cleanup some cmake dependencies (#3077)

2020-04-17 14:34:23 +02:00

ForceField.cpp

run clang-tidy with readability-braces-around-statements (#2899)

2020-01-25 14:19:32 +01:00

PyForceField.h

Dev/pvs studio cleanups2 (#2877)

2020-01-22 15:10:58 +01:00

testConstraints.py

- fixes #3781 (#3975)

2021-03-26 12:53:33 +01:00