extract() implementation for dihedral opls

2025-04-07 09:05:42 +02:00
parent d1dd05bf4e
commit 27ac8c0ea1
4 changed files with 22 additions and 1 deletions
--- a/unittest/force-styles/tests/dihedral-opls.yaml
+++ b/unittest/force-styles/tests/dihedral-opls.yaml
@ -16,7 +16,11 @@ dihedral_coeff: ! |
  3  56 10 32 84
  4  23 80 61 83
  5  19 90 13 15
-extract: ! ""
+extract: ! |
+  k1 1
+  k2 1
+  k3 1
+  k4 1
 natoms: 29
 init_energy: 2260.6834525285753
 init_stress: ! |-