#############################################################
## Collective Variables                                    ##
#############################################################

# Global parameters
colvarsTrajFrequency 500

colvar {
    name sa1_6
    width 1.0
    spinAngle {
	atoms {
	    psfSegID PROA PROA PROA PROA PROA PROA
	    atomNameResidueRange { CA 20-54 }
	    atomNameResidueRange { CA 66-86 }
	    atomNameResidueRange { CA 94-112 }
	    atomNameResidueRange { CA 122-148 }
	    atomNameResidueRange { CA 158-183 }
	    atomNameResidueRange { CA 190-207 }
	}
	refPositionsFile ../../system/eq.pdb
	axis ( -0.3656046390533447 , 0.9258978962898254 , 0.09511154890060425 )
    }
}

colvar {
    name sa7_12
    width 1.0
    spinAngle {
	atoms {
	    psfSegID PROB PROB PROB PROB PROB PROB
	    atomNameResidueRange { CA 253-282 }
	    atomNameResidueRange { CA 293-316 }
	    atomNameResidueRange { CA 322-341 }
	    atomNameResidueRange { CA 351-374 }
	    atomNameResidueRange { CA 382-409 }
	    atomNameResidueRange { CA 415-448 }
	}
	refPositionsFile ../../system/eq.pdb
	axis ( -0.3656046390533447 , 0.9258978962898254 , 0.09511154890060425 )
    }
}


harmonic {
    name harm
    colvars { sa1_6 sa7_12 }
    # initial values
    centers { 0 0 }
    # target values; can be determined by "vmd -e axis.tcl"
    targetCenters { 20 -20 }
    # force constant in kcal/(mol*deg^2)
    forceConstant 3
    # steering protocol time
    targetNumSteps 2000000
    # calculate work
    outputAccumulatedWork on
}