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Moves :: PlaneTranslation
Elementary translation move that moves an entire molecule randomly. This move uses a uniform distribution. This move with not change internal geometry of a molecule and thus can be used for both ridgid and flexible models.
This move can be set to exclude movement in any of the x,y, or z directions which can be useful for constraining a system along a 2D plane or 1D line.
Create Block Format:
PlaneTranslation (Relative Move Probability)
modify move (moveID) directions (X True/False) (Y True/False) (Z True/False)
This directive can control which axis directions are allowed by this move.
modify move (moveID) tunemax (True/False)
If set to true the program will attempt to automatically change the maximum displacement distance based on the acceptance rate. It will try this until either the dynamiclimit is reached or the target acceptance rate is met.
modify move (moveID) Dynamiclimit (Distance in Angstroms)
Sets the maximum displacement limit that TuneMax will attempt. It is recommended that this value be set to be smaller than the neighborlist cutoff so that neighborlist updates inbetween neighorlist rebuilds will not be needed.
modify move (moveID) DynamicTarget (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 Displacement until a 50% acceptance rate is reached.
modify move (moveID) MaxDisplace (Distance in Angstroms)
Sets the initial maximum displacement. 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.
modify move (moveID) proportional (True/False)
The Proportional Flag will dynamically adjust the Box Selection Probability to match the current number of molecules in a given box. For example of Box 1 has 200 molecules while Box 2 has 100 this move will select the box at a 200/100 ratio or a 2 to 1.
This is useful if the number of molecules in a given box is significantly larger than the other box. For example during a Gibbs Ensemble the vapor box typically has far fewer molecules than the liquid.
modify move (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.