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Giovanni Bussi authored
Small change in the mani flow. Now, after the backward loop to apply forces, there is another forward loop calling "update()". update() should be used to dump/analyse data, and/or to modify a biasing potential (e.g. in metadynamics or tamd). Also, since it is called after full calculation, analysis tools could access to more quantities (e.g.: forces on a specific CV have been already computed and could be dumped).
Giovanni Bussi authoredSmall change in the mani flow. Now, after the backward loop to apply forces, there is another forward loop calling "update()". update() should be used to dump/analyse data, and/or to modify a biasing potential (e.g. in metadynamics or tamd). Also, since it is called after full calculation, analysis tools could access to more quantities (e.g.: forces on a specific CV have been already computed and could be dumped).
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