# Moving restraints: Umbrella Sampling colvarsTrajFrequency 1000 # output every 100 steps colvarsRestartFrequency 100000 colvar { name dist width 0.1 distanceZ { main { atomNumbersRange 2497-4992 } ref { dummyAtom (22.61114, 43.09502, 0.00) } forceNoPBC yes } } harmonic { name Alumina colvars dist forceConstant 2500.0 centers 90.64948 #initial separation distance targetCenters 90.64948 #want to keep at the same distance basically. targetNumSteps 10000000 outputCenters on outputAccumulatedWork on }