#############################################################################
### BORN ION SOLVATION ENERGY -- FE method
### $Id: apbs-mol-fem.in 1026 2006-12-29 16:02:16Z sobolevnrm $
###
### Please see APBS documentation (http://apbs.sourceforge.net/doc/) for 
### input file sytax.
#############################################################################
read 
	mol pqr ion.pqr
	mesh mcsf mesh.m
end
elec name born
	fe-manual
	domainLength 12 12 12
	etol 0.1
	ekey glob
	akeyPRE geom
	akeySOLVE resi
	targetNum 10000
	targetRes 0.0
	maxsolve 5
	maxvert 1000000
	usemesh 1
	mol 1
	lpbe
	ion charge 1 conc 0.0 radius 2.0
	ion charge -1 conc 0.0 radius 2.0
	bcfl mdh
	pdie 1.0
	sdie 78.54
	srfm mol
	srad 1.4
	swin 0.3
	sdens 10.0
	temp 298.15
	calcenergy total
	calcforce no
	write pot dx pot
	write smol dx acc
end
elec name born_ref
	fe-manual
	domainLength 12 12 12
	etol 0.1
	ekey glob
	akeyPRE geom
	akeySOLVE resi
	targetNum 10000
	targetRes 0.0
	maxsolve 5
	maxvert 1000000
	usemesh 1
	mol 1
	lpbe
	bcfl mdh
	pdie 1.0
	sdie 1.0
	srfm mol
	srad 1.4
	swin 0.3
	sdens 10.0
	temp 298.15
	calcenergy total
	calcforce no
	write pot dx pot
	write smol dx acc
end

print elecEnergy born - born_ref end

quit
