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Moves :: VolExchange
The VolExchange is a MultiBox variant of the IsoVol Monte Carlo move designed for ensembles where two boxes must exchange volume. This move selects two boxes, scaling one by a randomly selected +dV value and the other box is scaled by an equivalent -dV value. This move is designed to work with ensembles such as the Gibbs Ensemble.
This move conserves total volume between two or more boxes.
Create Block Format:
IsoVol (Relative Move Probability)
modify (moveID) Style (Log/Linear)
This parameter defines if the attempted change in volume is performed linearly or on a log scale. By default the log scale is used since it is a more efficient algorithm for many systems.
modify (moveID) MaxDV (Maximum Change in Volume)
Sets the initial maximum volume change. If TuneMax is set to false this number will remain unchanged throughout the simulation. If TuneMax is set to true this number will by dynamically set.
The choice of style will change how this value is used. If the style is 'log' then this will correspond to the range (exp(-max), exp(max)) while if it is linear it will correspond to (-max, max).
modify (moveID) tunemax (True/False)
If set to true the program will attempt to automatically change the maximum volume change distance based on the acceptance rate. It will try this until either the dynamiclimit is reached or the target acceptance rate is met.
modify (moveID) Dynamiclimit (Distance in Angstroms)
Sets the maximum volume change limit that TuneMax will attempt.
modify (moveID) Dynamiclimit (Target Acceptance Rate)
Sets the target acceptance rate that the TuneMax feature will attempt to reach. For example if set to 50% the code will scale the Maximum Volume Change until a 50% acceptance rate is reached.
modify (moveID) UpdateFreq (# of Cycles between updates)
If TuneMax is set to True, the Max Displacement will be tuned every N number of cycles as defined by this variable. Tuning too frequently can cause erratic results while doing it infrequently will may the TuneMax feature insignificant.