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Describe the bug
When you restart MTREXEE simulations from checkpoint the conformational swap has already occurred, but the code does not realize this therefore it attempts for perform the swap again and the files are no longer compatible since the swap has already occurred.
Expected behavior
We should prevent conformational swaps from being initiated on the first iteration after a restart from checkpoint. We will need to ensure the conformational swap is still recorded in rep_trajs.npy.
The text was updated successfully, but these errors were encountered:
Describe the bug
When you restart MTREXEE simulations from checkpoint the conformational swap has already occurred, but the code does not realize this therefore it attempts for perform the swap again and the files are no longer compatible since the swap has already occurred.
Expected behavior
We should prevent conformational swaps from being initiated on the first iteration after a restart from checkpoint. We will need to ensure the conformational swap is still recorded in rep_trajs.npy.
The text was updated successfully, but these errors were encountered: