WangXinyan940
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WangXinyan940
> Could you elaborate? What sort of results are you talking about? What exactly are you trying to do? In each integration step, I want to couple Nose-Hoover thermostat to...
Yes, MBAR can estimate the property change with new parameters. In fact, when your reference data is sampled from only one potential function, MBAR estimator would work as Zwanzig reweighting....