ptosco ba4a48ce05 - fixed a bug in Code/ForceField/MMFF/testMMFFForceField.cpp ...

- fixed a bug in Code/GraphMol/ForceFieldHelpers/MMFF/AtomTyper.cpp
  which caused misassignment of atom types in CYGUAN01 upon shuffling
  the order of atoms in the validation SDF files
- added checks for acos and asin function parameters to be within
  a (-1, 1) range

2014-06-01 16:23:03 +01:00

..

AngleBend.cpp

- fixed a bug in Code/ForceField/MMFF/testMMFFForceField.cpp

2014-06-01 16:23:03 +01:00

AngleBend.h

merge

2013-12-03 05:11:30 +01:00

AngleConstraint.cpp

- fixed a bug in Code/ForceField/MMFF/testMMFFForceField.cpp

2014-06-01 16:23:03 +01:00

AngleConstraint.h

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

BondStretch.cpp

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

BondStretch.h

update copyright statements

2010-09-26 17:04:37 +00:00

CMakeLists.txt

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

Contribs.h

- I have made MMFF atom typing more robust since I realized that

2013-09-16 12:08:02 +02:00

DistanceConstraint.cpp

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

DistanceConstraint.h

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

Inversion.cpp

- fixed a bug in Code/ForceField/MMFF/testMMFFForceField.cpp

2014-06-01 16:23:03 +01:00

Inversion.h

fix a bunch of include guards

2013-10-12 16:06:21 +02:00

Nonbonded.cpp

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

Nonbonded.h

increase default multiplier for ignoring vdw interactions in UFF

2013-09-21 15:42:55 +02:00

Params.cpp

- fixed a weakness in the angular restraint code which misbehaved

2014-05-10 20:53:17 +01:00

Params.h

- fixed a bug in Code/ForceField/MMFF/testMMFFForceField.cpp

2014-06-01 16:23:03 +01:00

PositionConstraint.cpp

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

PositionConstraint.h

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

test_list.py

- I have made MMFF atom typing more robust since I realized that

2013-09-16 12:08:02 +02:00

testUFFForceField.cpp

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

TorsionAngle.cpp

- fixed a bug in Code/ForceField/MMFF/testMMFFForceField.cpp

2014-06-01 16:23:03 +01:00

TorsionAngle.h

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00

TorsionConstraint.cpp

- fixed a bug in Code/ForceField/MMFF/testMMFFForceField.cpp

2014-06-01 16:23:03 +01:00

TorsionConstraint.h

- added relative DistanceConstraints (i.e., +/- with respect

2013-12-02 19:58:29 +01:00