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#############################################################################
### 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 energy born - born_ref end
quit
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