Template input file used for UHBD calculations
All constructs of the form @{xyz}, or $xyz will be replaced by details concerning the respective calculation.
! This is a template UHBD input
! It is read and rewritten by program makuhbdin.f
! In order to not impair execution of this program you may introduce reasonable
! changes here except the lines beginning with ! and not place any
! assignments after the line ""! The end of assignments"
! Note that the program only overwrites the ionic strenth (ios) and
! xc, yc, zc values after the line "! The end of assignments"
assign dim = @{gridSize} end
assign ios = 50 end
assign tmp = end
assign spa = 1.0 end
assign rio = 1.5 end
assign pd = 2.0 end
assign sd = 78 end
assign xc = 0.000 end
assign yc = 0.000 end
assign zc = 0.000 end
! The end of assignments
! The end of re-assignments
read
mol 1
file "@{inputPdb}"
fpdb
end
edit
all radius equals 1.0
end
edit
all charges equals 0
end
set
charge
radius
param opls
file "qtable.dat"
end
print apar mol1 end
elec
mol1
gcenter $xc $yc $zc
dime $dim $dim $dim
pdie $pd
sdie $sd
bcfl 2
ionstr $ios
temp $tmp
rion $rio
spacing $spa
end
edit all radi shift 1.4 end
write phi file "@{outputGrd}" binary end
write phi file "@{outputGrd}_zero_inside.grid" binary exclude end
stop
