Restore missing MMFF94 class-2 (2-2-2) stretch-bend parameter

mmffstbn.par was missing the class-2 stretch-bend entry for atom
types (2,2,2) (sp2 carbon center with both bonds BT-flagged) that
is present in the original MMFF94 parameter set. Without it,
class-2 C(sp2)-C(sp2)-C(sp2) angles fall through to the MMFFDFSB
default (0.30/0.30) instead of the fitted values (0.219/0.250).

Verified against an independent transcription of the original file
(Tinker's mmff94.prm): it is the only missing entry among 283,
with no value differences in the rest. Energy impact on the
Halgren validation suite (JIYJAC): stretch-bend 0.2368 kcal/mol vs
0.1858 from the original BatchMin program; matches to 4 decimals once the entry is restored.

Inserted after the class-1 (2,2,2) entry to preserve the canonical
CXBA ordering.

Fixes #3003
This commit is contained in:
Billy Wayne McCann, PhD.
2026-08-02 16:34:01 -04:00
committed by GitHub
parent 0e94434fa7
commit bed9812e15
+1
View File
@@ -62,6 +62,7 @@
0 1 2 5 0.215 0.128 C94
2 1 2 37 0.246 0.260 C94
1 2 2 2 0.250 0.219 C94
2 2 2 2 0.219 0.250 C94
2 2 2 3 0.155 0.112 C94
0 2 2 5 0.207 0.157 C94
1 2 2 5 0.267 0.159 C94