fix bug for variable positions in OpenMM_Opt

RagnarB83 / ash

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

GNU General Public License v2.0

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fix bug for variable positions in OpenMM_Opt #396

Closed zhujianwei31415 closed 1 year ago

zhujianwei31415 commented 1 year ago

"openmmobject.topology" was wrongly assigned to positions, which will make positions to a tuple (topology,positions).

RagnarB83 commented 1 year ago

Well spotted, thank you!