Merge pull request #194 from andrewtarzia/openmm_hostguest

Handle multi-molecule structures in openmm, with host-guest example.
JelfsMaterialsGroup · Dec 13, 2024 · 27d25af · 27d25af
2 parents e18f096 + dc3b752
commit 27d25af
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diff --git a/.gitignore b/.gitignore
@@ -20,3 +20,5 @@ tests/failures.txt
 /examples/gulp_test_output/
 /examples/gulp_test_output_MD/
 /examples/.model.pt
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+/examples/*/md_optimisation