# -*- tcl -*-

# Steered MD simulation

cv config "

# This string is not Tcl code, but you can still use in here Tcl variables,
# such as ${numsteps}, and bracket expansion, such as [outputEnergies].

harmonic {

    name drag

    colvars r theta phi

    # This force constant is in kcal/mol: to get its value relative to the
    # unit of each colvar, divide it by width^2
    forceConstant 5.0

    # Initial center(s) of the restraint; you can use cv update and 
    # cv printframe in VMD to get the number for the desired starting point

    centers 0.0 0.0 -179.0

    # Final center(s) of the restraint
    targetCenters 20.0 180.0 179.0

    # Move from center to targetCenters in these many steps
    targetNumSteps ${numsteps}

    # Record the work performed by this restraint
    # (it will be written in the colvars.traj file)
    outputAccumulatedWork yes

    # Write also the restraint center(s), useful to plot the work
    outputCenters yes

}


harmonic {

    name rmsd

    colvars RMSD

    # This force constant is in kcal/mol: to get its value relative to the
    # unit of each colvar, divide it by width^2
    forceConstant 5.0

    # Initial center(s) of the restraint; you can use cv update and 
    # cv printframe in VMD to get the number for the desired starting point

    centers 0.0
}"