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If the restraint centers or force constant are changed continuosly (targetNumStages undefined) it is possible to record the net work performed by the changing restraint:
-
outputAccumulatedWork
Write the accumulated work of the changing restraint to the Colvars trajectory file
Context: harmonic
Acceptable values: boolean
Default value: off
Description: If targetCenters or targetForceConstant are defined and this option is enabled, the accumulated work from the beginning of the simulation will be written to the trajectory file (colvarsTrajFrequency must be non-zero).
When the simulation is continued from a state file, the previously accumulated work is included in the integral.
This option allows to conveniently extract the estimated PMF of a steered MD calculation (when targetCenters is used), or of other simulation protocols.
vmd@ks.uiuc.edu