Greg Landrum 5f7e04fe5d Fix github1240 (#1396) ...

* add a test (currently fails, of course)

* backup, not really working

* Fixes #1240

* a bit more parameter tweaking to get some more structures to embed

2017-04-18 02:33:23 -04:00

..

MMFF

- Optimization of UFF and MMFF forcefields (#1218)

2017-01-04 08:33:34 +01:00

UFF

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

Wrap

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

CMakeLists.txt

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

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

Contrib.h

first pass, using google style

2015-11-14 14:58:11 +01:00

ForceField.cpp

Fix github1240 (#1396)

2017-04-18 02:33:23 -04:00

ForceField.h

Dev/cleanup bad confs (#973)

2016-07-25 14:26:19 -04:00