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Minor bugfixes
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wehs7661 committed May 16, 2024
1 parent 462381c commit c0f6d48
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion ensemble_md/cli/run_REXEE.py
Original file line number Diff line number Diff line change
Expand Up @@ -248,7 +248,7 @@ def main():
# Note we use states (copy of states_) instead of states_ in update_MDP.
for j in list(range(REXEE.n_sim)):
os.mkdir(f'{REXEE.working_dir}/sim_{j}/iteration_{i}')
if self.fixed_weights is True:
if REXEE.fixed_weights is True:
counts = None # So that this should work also for GROMACS version < 2022.5
MDP = REXEE.update_MDP(f"sim_{j}/iteration_{i - 1}/expanded.mdp", j, i, states, wl_delta, weights, counts) # modify with a new template # noqa: E501
MDP.write(f"{REXEE.working_dir}/sim_{j}/iteration_{i}/expanded.mdp", skipempty=True)
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