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input.txt
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##############################################################################
# Crystal Block #
##############################################################################
Crystal
Type Cuboid # Cuboid
Dimensions $ $ $ # Dimensions of the crystal in X,Y,Z in µm.
PixelsPerMicron ? # The computational resolution
AbsCoefCalc RD3D # Tells RADDOSE-3D how to calculate the
# Absorption coefficients
# Example case for insulin:
UnitCell 78.02 78.02 78.02 # unit cell size: a, b, c
# alpha, beta and gamma angles default to 90°
NumMonomers 24 # number of monomers in unit cell
NumResidues 51 # number of residues per monomer
ProteinHeavyAtoms Zn 0.333 S 6 # heavy atoms added to protein part of the
# monomer, i.e. S, coordinated metals,
# Se in Se-Met
SolventHeavyConc P 425 # concentration of elements in the solvent
# in mmol/l. Oxygen and lighter elements
# should not be specified
SolventFraction 0.641 # fraction of the unit cell occupied by solvent
CALCULATEPEESCAPE TRUE
CALCSURROUNDING TRUE
# SURROUNDINGHEAVYCONC As % Na %
# CRYOSOLUTION C { H } O %
# CRYOSOLUTION O 0
GONIOMETERAXIS 0
##############################################################################
# Beam Block #
##############################################################################
Beam
Type TopHat # Gaussian profile beam
Flux 2e12 # in photons per second (2e12 = 2 * 10^12)
# FWHM 20 70 # in µm, vertical by horizontal for a Gaussian beam
Energy 12.4 # in keV
Collimation Rectangular @ @ # Vertical/Horizontal collimation of the beam
# For 'uncollimated' Gaussians, 3xFWHM
# recommended
##############################################################################
# Wedge Block #
##############################################################################
Wedge 0 360 # Start and End rotational angle of the crystal
# Start < End
ExposureTime 50 # Total time for entire angular range in seconds
# AngularResolution 2 # Only change from the defaults when using very
# small wedges, e.g 5°.