Rachel Walker ae27738964 Torsion energy calculations are sometimes nan (#7814)

2024-09-14 06:38:05 +02:00

..

MMFF

Torsion energy calculations are sometimes nan (#7814)

2024-09-14 06:38:05 +02:00

UFF

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

Wrap

Make sure angleconstraints only take angles between 0 and 180 degrees. (#7688)

2024-08-10 06:32:25 +02:00

AngleConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

AngleConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

AngleConstraints.cpp

New contribs for DG (#7711)

2024-08-21 06:06:58 +02:00

AngleConstraints.h

New contribs for DG (#7711)

2024-08-21 06:06:58 +02:00

catch_tests.cpp

New contribs for DG (#7711)

2024-08-21 06:06:58 +02:00

CMakeLists.txt

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

Contrib.h

Run clang-format against header files (#4143)

2021-06-08 07:57:51 +02:00

DistanceConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

DistanceConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

DistanceConstraints.cpp

New contribs for DG (#7711)

2024-08-21 06:06:58 +02:00

DistanceConstraints.h

New contribs for DG (#7711)

2024-08-21 06:06:58 +02:00

ForceField.cpp

Optimizations of the DistanceGeometry forcefield (#7600)

2024-07-15 14:14:39 -04:00

ForceField.h

Optimizations of the DistanceGeometry forcefield (#7600)

2024-07-15 14:14:39 -04:00

PositionConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

PositionConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

TorsionConstraint.cpp

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00

TorsionConstraint.h

Reduce code duplication in ff (#7715)

2024-08-22 05:54:35 +02:00