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### TM SOLVATION ENERGY
### : apbs.in 998 2006-11-28 21:24:40Z sobolevnrm $
###
### Please see APBS documentation (http://apbs.sourceforge.net/doc/) for 
### input file sytax.
#############################################################################
# READ IN MOLECULES
read
# Read molecule 1
	mol pqr TM.pqr 
end

# FOCUSED POTENTIAL FOR SOLVATED1 STATE
elec name solvated1
	mg-dummy
	dime 97 97 97 
	nlev 4
	glen 300 300 300 
	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 10.0
	sdie 80.0 
	chgm spl2
	srfm mol
	srad 1.4
	swin 0.3
	sdens 10.0
	temp 298.15
	calcenergy total
	calcforce no
	write dielx dx dielx_L		   # spatially dependent diel. constant
	write diely dx diely_L		   # out using the Conoly/Molecular surfac
	write dielz dx dielz_L
	write kappa dx kappa_L		   # write out the kappa map
	write charge dx charge_L		 # write out the charge map
end

# FOCUSED POTENTIAL FOR SOLVATED2 STATE
elec name solvated2
	mg-dummy
	dime 97 97 97 
	nlev 4
	glen 200 200 200 
	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 10.0
	sdie 80.0
	chgm spl2
	srfm mol
	srad 1.4
	swin 0.3
	sdens 10.0
	temp 298.15
	calcenergy total
	calcforce no
	write dielx dx dielx_M			# spatially dependent diel. constant
	write diely dx diely_M			# out using the Conoly/Molecular surfac
	write dielz dx dielz_M
	write kappa dx kappa_M			# write out the kappa map
	write charge dx charge_M		  # write out the charge map
end

# FOCUSED POTENTIAL FOR SOLVATED3 STATE
elec name solvated3
	mg-dummy
	dime 97 97 97
	nlev 4
	glen 100 100 100
	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 10.0
	sdie 80.0 
	chgm spl2
	srfm mol
	srad 1.4
	swin 0.3
	sdens 10.0
	temp 298.15
	calcenergy total
	calcforce no
	write dielx dx dielx_S			# spatially dependent diel. constant
	write diely dx diely_S			# out using the Conoly/Molecular surfac
	write dielz dx dielz_S
	write kappa dx kappa_S			# write out the kappa map
	write charge dx charge_S		  # write out the charge map
end

# SO LONG
quit
