#############################################################################
### TM SOLVATION ENERGY
### Please see APBS documentation (http://apbs.sourceforge.net/doc/) for 
### input file sytax.
#############################################################################
# READ IN MOLECULES
read
# Read molecule 1
	mol pqr TM.pqr 
# Read maps
	diel dx dielx_Lm.dx diely_Lm.dx dielz_Lm.dx
	diel dx dielx_Mm.dx diely_Mm.dx dielz_Mm.dx
	diel dx dielx_Sm.dx diely_Sm.dx dielz_Sm.dx

	kappa dx kappa_Lm.dx
	kappa dx kappa_Mm.dx
	kappa dx kappa_Sm.dx

	charge dx charge_Lm.dx
	charge dx charge_Mm.dx
	charge dx charge_Sm.dx
end

# FOCUSED POTENTIAL FOR SOLVATED1 STATE
elec name solvated1
	mg-manual
	dime DIME DIME DIME
	nlev 4
	glen GLEN_L GLEN_L GLEN_L
	gcent mol 1
	mol 1
	lpbe
	bcfl zero
	ion
	charge 1
	conc 0.100
	radius 2.0
	ion
	charge -1
	conc 0.100
	radius 2.0
	pdie PDIE
	sdie SDIE 
	chgm spl2
	srfm mol
	srad 1.4
	swin 0.3
	sdens 10.0
	temp 298.15
	calcenergy total
	calcforce no
	write pot dx pot_L
end

# FOCUSED POTENTIAL FOR SOLVATED2 STATE
elec name solvated2
	mg-manual
	dime DIME DIME DIME
	nlev 4
	glen GLEN_M GLEN_M GLEN_M
	gcent mol 1
	mol 1
	lpbe
	bcfl focus
	ion
	charge 1
	conc 0.100
	radius 2.0
	ion
	charge -1
	conc 0.100
	radius 2.0
	pdie PDIE
	sdie SDIE
	chgm spl2
	srfm mol
	srad 1.4
	swin 0.3
	sdens 10.0
	temp 298.15
	calcenergy total
	calcforce no
	write pot dx pot_M
end

# FOCUSED POTENTIAL FOR SOLVATED3 STATE
elec name solvated3
	mg-manual
	dime DIME DIME DIME
	nlev 4
	glen GLEN_S GLEN_S GLEN_S
	gcent mol 1
	mol 1
	lpbe
	bcfl focus
	ion
	charge 1
	conc 0.100
	radius 2.0
	ion
	charge -1
	conc 0.100
	radius 2.0
	pdie PDIE
	sdie SDIE
	chgm spl2
	srfm mol
	srad 1.4
	swin 0.3
	sdens 10.0
	temp 298.15
	calcenergy total
	calcforce no
	write pot dx pot_S
end

# CALCULATE POTENTIAL FOR REFERENCE1 STATE
elec name reference1
	mg-manual
	dime DIME DIME DIME
	nlev 4
	glen GLEN_L GLEN_L GLEN_L
	gcent mol 1
	mol 1
	lpbe
	bcfl zero
	ion
	charge 1
	conc 0.100
	radius 2.0
	ion
	charge -1
	conc 0.100
	radius 2.0
	pdie PDIE
	sdie SDIE
	chgm spl2
	srfm mol
	srad 1.4
	swin 0.3
	sdens 10.0
	temp 298.15
	calcenergy total
	calcforce no
	usemap diel 1 
	usemap kappa 1
	usemap charge 1 
end

# CALCULATE POTENTIAL FOR REFERENCE2 STATE
elec name reference2
	mg-manual
	dime DIME DIME DIME
	nlev 4
	glen GLEN_M GLEN_M GLEN_M
	gcent mol 1
	mol 1
	lpbe
	bcfl focus
	ion
	charge 1
	conc 0.100
	radius 2.0
	ion
	charge -1
	conc 0.100
	radius 2.0
	pdie PDIE
	sdie SDIE
	chgm spl2
	srfm mol
	srad 1.4
	swin 0.3
	sdens 10.0
	temp 298.15
	calcenergy total
	calcforce no
	usemap diel 2
	usemap kappa 2
	usemap charge 2
end

# CALCULATE POTENTIAL FOR REFERENCE3 STATE
elec name reference3
	mg-manual
	dime DIME DIME DIME
	nlev 4
	glen GLEN_S GLEN_S GLEN_S
	gcent mol 1
	mol 1
	lpbe
	bcfl focus
	ion
	charge 1
	conc 0.100
	radius 2.0
	ion
	charge -1
	conc 0.100
	radius 2.0
	pdie PDIE
	sdie SDIE
	chgm spl2
	srfm mol
	srad 1.4
	swin 0.3
	sdens 10.0
	temp 298.15
	calcenergy comps
#	calcenergy total
	calcforce no
	usemap diel 3
	usemap kappa 3
	usemap charge 3
end

print elecEnergy reference3 - solvated3 end
#print apolForce solvated - asdf2 end
#print apolEnergy solvated + asdf2 end

# SO LONG
quit
