Restore equivalent GROMACS nonbonded representations
Restore equivalent GROMACS nonbonded representations: a task in SWE-bench-Science (Harbor dataset). A molecular-simulation group is validating a historical OpenMM source snapshot with two small, benchmark-authored GROMACS models. The models encode the same two-particle Lennard-Jones interaction…
The task
A molecular-simulation group is validating a historical OpenMM source snapshot with two small, benchmark-authored GROMACS models. The models encode the same two-particle Lennard-Jones interaction using two standard combination-rule representations. Both import successfully, but they produce incompatible potential…
Part of OpenMOSS-Team/SWE-bench-Science.