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Giovanni Bussi authored
In particular, I would like to be able to just do the "forward" loop (calculate()) and not the "backward" loop (apply()). In this manner, when computing foreign biases for acceptance in replica exchange, I will only call the forward loop, which computes colvars and biases. Clearly, we should move printing/analysis/hills-adding stuff outside the "calculate" method, so as to avoid doing these things in the acceptance calculation. I wait for this further cleaning since, until replica exchange is not actually there, there is no practical difference. Also, we may decide to change a bit the name of methods (calculate/apply are becoming a bit misleading?)
Giovanni Bussi authoredIn particular, I would like to be able to just do the "forward" loop (calculate()) and not the "backward" loop (apply()). In this manner, when computing foreign biases for acceptance in replica exchange, I will only call the forward loop, which computes colvars and biases. Clearly, we should move printing/analysis/hills-adding stuff outside the "calculate" method, so as to avoid doing these things in the acceptance calculation. I wait for this further cleaning since, until replica exchange is not actually there, there is no practical difference. Also, we may decide to change a bit the name of methods (calculate/apply are becoming a bit misleading?)
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