;Polar calculation: "yes" or "no"
polar		= no

;=============
;PSIZE options
;=============
;Factor by which to expand molecular dimensions to get coarsegrid dimensions.
cfac 		= 1.5

;The desired fine mesh spacing (in A)
gridspace 	= 0.5

:Amount (in A) to add to molecular dimensions to get fine grid dimensions.
fadd 		= 5

;Maximum memory (in MB) available per-processor for a calculation.
gmemceil 	= 4000

;=============================================
;APBS kwywords for polar solvation calculation
;=============================================
;Charge of positive ions
pcharge 	= 1

;Radius of positive charged ions
prad		= 0.95

;Concentration of positive charged ions
pconc           = 0.150 

;Charge of negative ions
ncharge 	= -1

;Radius of negative charged ions
nrad		= 1.81

;Concentration of negative charged ions
nconc 		= 0.150

;Solute dielectric constant
pdie 		= 2

;Solvent dielectric constant
sdie 		= 80

;Reference or vacuum dielectric constant
vdie 		= 1

;Solvent probe radius
srad 		= 1.4

;Method used to map biomolecular charges on grid. chgm = spl0 or spl2 or spl4
chgm            = spl4

;Model used to construct dielectric and ionic boundary. srfm = smol or spl2 or spl4
srfm            = smol

;Value for cubic spline window. Only used in case of srfm = spl2 or spl4.
swin 		= 0.30

;Numebr of grid point per A^2. Not used when (srad = 0.0) or (srfm = spl2 or spl4)
sdens 		= 10

;Temperature in K
temp 		= 300

;Type of boundary condition to solve PB equation. bcfl = zero or sdh or mdh or focus or map
bcfl 		= mdh

;Non-linear (npbe) or linear (lpbe) PB equation to solve
PBsolver 	= lpbe


;========================================================
;APBS kwywords for Apolar/Non-polar solvation calculation
;========================================================
;Non-polar solvation calculation: "yes" or "no"
apolar		= yes

;Repulsive contribution to Non-polar 
;===SASA model ====

;Gamma (Surface Tension) kJ/(mol A^2)
gamma           = 0

;Probe radius for SASA (A)
sasrad          = 0

;Offset (c) kJ/mol
sasaconst       = 0

;===SAV model===
;Pressure kJ/(mol A^3)
press           = 0.234304

;Probe radius for SAV (A)
savrad          = 1.29

;Offset (c) kJ/mol
savconst        = 0

;Attractive contribution to Non-polar
;===WCA model ====
;using WCA method: "yes" or "no"
WCA             = no

;Probe radius for WCA
wcarad          = 1.20

;bulk solvent density in A^3
bconc		= 0.033428

;displacment in A for surface area derivative calculation
dpos		= 0.05

;Quadrature grid points per A for molecular surface or solvent accessible surface
APsdens		= 20

;Quadrature grid spacing in A for volume integral calculations
grid            = 0.45 0.45 0.45

;Parameter to construct solvent related surface or volume
APsrfm          = sacc

;Cubic spline window in A for spline based surface definitions
APswin          = 0.3

;Temperature in K
APtemp          = 300
