Paolo Tosco 1c3a03961d - fixed a bug which caused the MMFF parameterization code ...

to segfault when a system not listed in the MMFFBndk
  table was found. THe Herschbach-Laurie fallback according
  to MMFF.V was implemented and a relevant test was added
  in testMMFFHelpers.cpp

2014-08-18 16:11:03 +01:00

..

MMFF

- fixed a bug which caused the MMFF parameterization code

2014-08-18 16:11:03 +01:00

UFF

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

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

Wrap

initial set of changes introducing python3 support

2014-06-17 18:26:41 +02:00

CMakeLists.txt

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

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

Contrib.h

update copyright statements

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

ForceField.cpp

Fixes #204

2014-02-05 06:38:05 +01:00

ForceField.h

update copyright statements

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