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read
mol pqr twoions.pqr # Two-ion complex
end
elec name comp_solv # Solvated complex
mg-manual
dime 65 65 65 # Grid dimensions
nlev 4 # Multigrid levels
glen 12 12 12 # Grid lengths
gcent mol 1 # Grid center
mol 1
lpbe # Linearized PB
bcfl mdh # Full multipole boundary condition
ion 1 0.000 2.0 # Zero ionic strength
ion -1 0.000 2.0 # Zero ionic strength
pdie 2.0 # Solute dielectric
sdie 78.54 # Solvent dielectric
chgm spl0 # linear spline charge discretization
srfm mol # Molecular surface
srad 1.4 # Solvent probe radius
swin 0.3 # Surface spline window
sdens 10.0 # Sphere density
temp 298.15 # Temperature
calcenergy total # Total energy
calcforce no # No forces
write pot dx solvated-two-ions-pot
write charge dx two-ions-charge
write dielx dx solvated-two-ions-dielx
write diely dx solvated-two-ions-diely
write dielz dx solvated-two-ions-dielz
write kappa dx solvated-two-ions-kappa
end
elec name comp_ref # reference complex
mg-manual
dime 65 65 65 # Grid dimensions
nlev 4 # Multigrid levels
glen 12 12 12 # Grid lengths
gcent mol 1 # Grid center
mol 1
lpbe # Linearized PB
bcfl mdh # Full multipole boundary condition
ion 1 0.000 2.0 # Zero ionic strength
ion -1 0.000 2.0 # Zero ionic strength
pdie 2.0 # Solute dielectric
sdie 2.0 # Solvent dielectric
chgm spl0 # linear spline charge discretization
srfm mol # Molecular surface
srad 1.4 # Solvent probe radius
swin 0.3 # Surface spline window
sdens 10.0 # Sphere density
temp 298.15 # Temperature
calcenergy total # Total energy
calcforce no # No forces
write pot dx ref-two-ions-pot
write dielx dx ref-two-ions-dielx
write diely dx ref-two-ions-diely
write dielz dx ref-two-ions-dielz
write kappa dx ref-two-ions-kappa
end
quit
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