diff --git a/vmd/cv_dashboard/templates/bias.colvars b/vmd/cv_dashboard/templates/bias.colvars index 279febab4..5d5662776 100644 --- a/vmd/cv_dashboard/templates/bias.colvars +++ b/vmd/cv_dashboard/templates/bias.colvars @@ -101,18 +101,19 @@ harmonicWalls { outputEnergy yes outputAccumulatedWork yes } -#_harmonic walls with changing force constant +#_harmonic wall with changing force constant: RFEP +# (Restraint Free Energy Perturbation) harmonicWalls { - colvars + colvars - lowerWalls 0.1 - upperWalls 0.2 - forceConstant 10.0 + upperWalls 10.0 + forceConstant 200.0 - targetForceconstant 0.0001 - targetNumSteps 10 - outputEnergy yes - outputAccumulatedWork yes + decoupling yes + lambdaExponent 4 # Nonlinear scaling of the force constant + targetNumSteps 10000 + targetNumStages 40 + outputEnergy yes } #_histogram histogram {