Greg Landrum f4012abbcd Small cleanups of the MMFF94 code (#8593) ...

* progress, passes tests, needs more optimization

* passes tests

* minor

* cleanup
set diagonal elements of matrix

* replace numeric consts with enum

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

2025-06-24 08:07:51 +02:00

..

CrystalFF

style: apply modernize-use-override (#8137)

2025-04-25 12:24:58 +02:00

MMFF

Small cleanups of the MMFF94 code (#8593)

2025-06-24 08:07:51 +02:00

UFF

remove no-op macros and dead code (pt 4) (#8037)

2025-01-26 07:49:50 +01:00

Wrap

Fix some more mem errors in 2024.09.1 (#7899)

2024-10-10 16:08:50 +02:00

catch_tests.cpp

Fixes Github #7901 (#8264)

2025-02-13 12:46:56 +01:00

CMakeLists.txt

Fixes Github #7901 (#8264)

2025-02-13 12:46:56 +01:00

FFConvenience.h

Allow creation of an empty forcefield (#7494)

2024-06-08 05:18:22 +02:00