units real dimension 3 boundary p p p region whole block -2 50 -1 50 -1 50 create_box 1343 whole fix 43 all colvars dump.equi_110174 tstat 300.0 colvarsTrajFrequency 1 colvarsRestartFrequency 10 colvar { name d width 0.1 distanceZ { main { group1 "" } ref { group2 "" } } outputSystemForce on # output forces excl. constraints outputAppliedForce on # output biasing forces forceNoPBC yes # Settings for ABF lowerBoundary 2.5 upperBoundary 10.0 writeTIPMF on } #harmonic { # colvars d # forceConstant "" # centers 2.5 # go from 2.5 A... # targetCenters 10.0 # ... to 10.0 A # targetNumSteps 20000 # with these many time steps # targetNumStages 75 # in 75 stages (umbrella sampling) # outputCenters on # } # histogram { # colvars d # } abf { colvars d applyBias yes hideJacobian yes }