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CAST.txt
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CAST.txt
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####################################
# #
# #
# CAST CONFIGFILE #
# #
# #
####################################
#
# Lines beginning with a hashtag are ignored by CAST
# Verbosity
# Amount of output information from CAST [0-5] (do not use verbosity > 4)
verbosity 3
# Cores
# Number of OpenMP Threads (if compiled with openmp support)
cores 4
####################################
# #
# #
# I/O: FILES & TYPES #
# #
# #
####################################
# Input file name
name octane.arc
# Output file name
outname output
# Input file type
inputtype TINKER
### AMBER I/O OPTIONS
#amber_mdcrd
#amber_mdvel
#amber_inpcrd
#amber_restrt min2.rst
#amber_trajectory_at_constant_pressure
### XYZ I/O OPTIONS
# try to create oplsaa atomtypes from amino acids
#xyz_atomtypes 1
####################################
# #
# PROGRAM TASK #
# #
####################################
# SP Single point eneryg calculation
# GRAD Single point gradient calculation
# HESS Single point hessian matrix calculation
# LOCOPT Local optimization using Lib-LBFGS
# GOSOL Combined Solvation + Global Optimization
# MC Monte Carlo
# TS Tabu Search (CAST: GOTS)
# DIMER Dimer method using torsional space
# MD Molecular dynamics simulation
# NEB Nudged elastic band calculation
# STARTOPT Adding water molecules and / or performing Ringsearch
# UMBRELLA Umbrella Sampling
# PMF_IC_PREP Preparation task for enhanced umbrella sampling (PMF_IC)
# FEP Alchemical transformations using FEP
# ALIGN Trajectory Alignment (Kabsch algorithm)
# PCAgen Principal Component Analysis
# PCAproc
# ENTROPY Configurational and Conformational Entropy Calculations
# GRID Grid Search
# PATHOPT Global reaction path search by constraint optimization on n-1 dim. hyperplane(s)
# PATHSAMPLING
# REMOVE_EXPLICIT_WATER
# WRITE_TINKER Writes tinkerstructure into outname.arc
# WRITE_XYZ Writes inputstructure in xyz-file outname.xyz
# WRITE_PDB Writes inputstructure into .pdb file that can be opened in Pymol (especially useful for protein structures)
# WRITE_GAUSSVIEW Writes inputstructure into .gjf file you can open with gaussview (useful to create QM/MM input)
# MOVE_TO_ORIGIN Moves inputstructure to origin of coordinate system (0,0,0)
# FIND_AS Gives a list of aminoacids and molecules with belonging atoms
# MODIFY_SK_FILES Modifies slater koster files form dftb.org into the format needed by gaussian
# INTERNAL Create Z-Matrix
# SCAN2D
# XB_CENTER Center of mass/geometry
# XB_EXCITON_BREAKUP Simulation of excitons at an semiconductor interface
# XB_INTERFACE_CREATION Combinig two structures
# XB_COUPLINGS Calculation of couplings for XB_EXCITON_BREAKUP
# LAYER_DEPOSITION Simulation of layerdeposition to construct a structure
# EXCITONDIMER
# XB_CENTER Center of mass/geometry
# GET_MONOMERS Get Monomerstructres from a structure
task SP
####################################
# #
# ENERGY INTERFACES #
# #
####################################
# AMBER AMBER force field
# AMOEBA AMOEBA03 force field
# CHARMM22 CHARMM22 force field
# OPLSAA OPLS all atoms force field
# TERACHEM Terachem MPI Interface
# MOPAC MOAPC syscall Interface
# DFTB Interface to DFTB+
# DFTBABY DFTBaby interface
# GAUSSIAN GAUSSIAN interface
# CHEMSHELL under developement
# PSI4 interface to PSI4
# ORCA interface to ORCA
# QMMM_A (additive) QM/MM interface
# QMMM_S (subtractive) QM/MM interface
# THREE_LAYER three-layer interface (analogous to subtractive QM/MM)
interface CHARMM22
# Interface for preoptimizations
#preinterface OPLSAA
# PARAMETER FILE FOR FF
# paramfile amber.prm, amoeba.prm, oplsaa.prm, charmm22.prm
paramfile charmm22.prm
#Cutoff radius for non bonded interactions for forcefields energy interfaces
#cutoff 12.0
#Radius to start switching function to kick in; scales interactions smoothly to zero at cutoff radius
#switchdist 10.0
# reading atom charges from separate file (called charges.txt) <0/1>,
# necessary for reproducing AMBER forefields accuratly
#chargefile 1
# Spackman correction
#Spackman 1 1 10.0
################## QM/MM OPTIONS ####################
# indices of QM atoms (add more lines for several QM systems - only subtractive QM/MM)
QMMMqmatoms 6,9,10,11,12,13,14,15
QMMMmminterface OPLSAA
QMMMqminterface DFTB
# write tinkerstructure of QM region into file? <0/1>
QMMMwriteqmintofile 1
# energy types of link atoms in forcefield, seperated by comma (in the order of QM atom)
# if three-layer: for middle system
# if subtractive QM/MM: add more lines for several QM systems
QMMMlinkatomtype 85, 85, 221
# cutoff for electrostatic interaction
#QMMMcutoff 10
# atom which defines center of QM region for cutoff (needs to be a QM atom)
# if three-layer: center of middle system
# give 0 if you want CAST to find the QM atom that is nearest to geometrical center of QM region
# if subtractive QM/MM: add more lines for several QM systems
QMMMcenter 0
# for atoms that are seperated from the inner region by a maximum of ... bonds the charges are set to zero for electronic embedding (available options: 0, 1, 2 or 3; where 0 means mechanical embedding)
QMMMzerocharge_bonds 1
# perform optimization with microiterations? <0/1>
# only available in subtractive QM/MM
QMMMopt 1
# convergence criterion for optimization with microiterations
QMMMconTol 0.1
# maximum number of outer cycles in optimization
QMMMmaxCycle 100
# use adjustment for coulomb interactions in MM calculation (0 = none, 1 = QM charges as parameters)
QMMMadjust 1
# write structure for each microiteration cycle into file? <0/1>
QMMMwrite_opt 1
# for THREE_LAYER only:
QMMMseatoms 52-54
QMMMseinterface DFTB
# include MM charges in QM system (0=EEx, 1=EE in Gaussian, 2=EE+, 3=EE+X)
QMMMsmall_charges 1
# atom which defines center of small region for cutoff (only relevant for EE+ and MMSE)
QMMMsmall_center 0
######################### MOPAC OPTIONS ###############
# Keywords for MOPAC Call
MOPACkey PM7
# Delete temporary MOPAC comm files?
MOPACdelete 0
#MOPAC executable path
MOPACpath /apps/mopac/MOPAC2016.exe
MOPACversion MOPAC2016
# total charge of system
MOPACcharge 0
############################ GAUSSIAN OPTIONS ########################
GAUSSIANlink NProcShared=4 Mem=4GB
# Name of Gaussian checkpoint file
#GAUSSIANchk OPT.chk
#Methods for Gaussian Call
GAUSSIANmethod HF
#Basisset for Gaussian Call
GAUSSIANbasisset 6-31G
#Further specifications for Gaussian Call
#GAUSSIANspecifications
#Charge of the Molecule
GAUSSIANcharge 0
#Multiplicity
GAUSSIANmultiplicity 1
#Use of gaussian optimizer
GAUSSIANopt 1
#Gaussian optimization with steepest descend
GAUSSIANsteep 0
#Gaussian executeable path
GAUSSIANpath g16
#Delete temporary Gaussian f i l e s ?
GAUSSIANdelete 0
#Number of failed gaussian calls when CAST breaks
GAUSSIANmaxfail 1000
###### stuff for implicit solvent ######
# use conductor-like polarizable continuum model (CPCM) <0/1>
GAUSSIANcpcm 0
# dielectric constant
#GAUSSIANeps 2.0
# dynamic dielectric constant (might be square of refractive index)
#GAUSSIANepsinf 1.0
################## ORCA OPTIONS #################################################
# path to ORCA
ORCApath /apps/orca/4.1.1/ORCA/orca
# number of processors used
ORCAnproc 1
# maximum amount of scratch memory per core (in MB)
ORCAmaxcore 1000
# method for ORCA
ORCAmethod HF
# basisset for ORCA
ORCAbasisset 6-31G
# further specifications for ORCA call (written in line with method and basisset)
#ORCAspec bla
# charge of the molecule
ORCAcharge 0
# multiplicity of the molecule
ORCAmultiplicity 1
# which optimizer should be used? (0=CAST, 1=ORCA)
ORCAopt 1
# verbosity for ORCA (0 - 5)
ORCAverbose 1
# orbitals that should be plotted as cubefiles
#ORCAcube 56-63
###### stuff for casscf calculations ######
# add casscf section to inputfile <0/1>
ORCAcasscf 0
# number of electrons
ORCAnelec 2
# number of orbitals
ORCAnorb 4
# number of roots
ORCAnroots 1
# use Newton-Raphson algorithm <0/1>
ORCAnr 1
# switch on NEVPT2 <0/1>
ORCAnevpt 1
###### stuff for implicit solvent ######
# use conductor-like polarizable continuum model (CPCM) <0/1>
ORCAcpcm 0
# dielectric constant
ORCAeps 2.0
# refractive index
ORCArefrac 1.0
################# DFTB+ Options #################################################
# path to DFTB+
DFTB+path /apps/dftbplus/bin/dftb+
# path to slater koster files (download at https://www.dftb.org/parameters/download/)
DFTB+skfiles /apps/dftbplus/3ob-3-1/
# verbosity of DFTB+
DFTB+verbose 1
# convergence tolerence for SCC procedure (raise for calcualation for hessian matrix)
DFTB+scctol 0.00001
# maximum number of steps for SCC procedure
DFTB+max_steps_scc 1000
# total charge of the system
DFTB+charge 0
# use DFTB3 <0/1>
DFTB+3 1
# use D3 correction? <0/1>
DFTB+D3 1
# which parameters for D3 correction should be used?
# (0 = 3OB, 1 = OB2(base), 2 = OB2(shift), 3 = OB2(split))
DFTB+D3param 1
# use range-separation? <0/1>
DFTB+range_sep 0
# temperature for fermi filling (in K)
#DFTB+fermi_temp 300
# optimizer (0 = CAST, 1 = Steepest Decent, 2 = Conjugate Gradient)
DFTB+optimizer 2
# maximum number of steps for optimization with DFTB+ optimizer
DFTB+max_steps_opt 5000
################# PSI4 options ###################################################
# command to execute psi4
PSI4-path /apps/psi4/psi4
# reserve memory
PSI4-memory 4GB
# basisset for calculation
PSI4-basis 6-31G
# method for calculation
PSI4-method HF
# spin multiplicity for molecule
PSI4-spin 1
# charge of molecule
PSI4-charge 0
# number of threads
PSI4-threads 4
################# DFTBaby options ################################################
# path to DFTBaby
DFTBath /home/susanne/DFTBaby-0.1.0
# verbosity (only for DFTBaby)
DFTBverbose 0
# total charge of molecule (has to be closed shell)
#DFTBcharge 0
# distance cutoff (in bohr): orbitals whose centers are further away than this cutoff do not interact
#DFTBcutoff 30
# switch on long range correction <0/1>
DFTBlr_corr 1
# distance (in bohr) where the long range correction is switched on
DFTBlr_dist 3.03
# maximum number of iterations for SCF-calculation
#DFTBmaxiter 1000
# convergence threshold for relative change in SCF-calculation
#DFTBconv 1e-10
# name of the DFTBaby gradient file
DFTBgradfile grad.xyz
# state for which the DFTB gradients should be calculated (ground state = 0)
DFTBgradstate 0
# limit the TD-DFTB matrix (used for gradients) to the lowest ... eigenvalues
DFTBstates 1
# number of occupied orbitals taken into account for TD-DFTB
DFTBocc_orb 2
# number of virtual orbitals taken into account for TD-DFTB
DFTBvirt_orb 2
# maximum number of iterations for TD-DFTB matrix diagonalisation
#DFTBdiag_maxiter 50
# convergence threshold for TD-DFTB matrix diagonalisation
#DFTBdiag_conv 1e-05
# use DFTBaby for optimization (otherwise steepest gradient) <0/1>
DFTBopt 0
################### CHEMSHELL OPTIONS #########################
CHEMSHELL-path /apt/chemshell
CHEMSHELL-scheme shift
CHEMSHELL-qm_theory turbomole
CHEMSHELL-qm_hamiltonian b3lyp
CHEMSHELL-qm_basisset def-TZVP
CHEMSHELL-qm_charge 0
CHEMSHELL-qm_atoms 337 - 341 2269 - 2279 32426 - 32428
CHEMSHELL-residues CYS25 HIE162 WAT10006
CHEMSHELL-delete 0
####################################
# #
# MOVE TO ORIGIN #
# #
####################################
# 1: move to center of geometry
# 2: move to center of mass
#MOVEmode 1
####################################
# #
# FIND AS #
# #
####################################
# use output of FIND_AS as input for MDregions? <0/1>
FIND_AS_mdRegions 1
####################################
# #
# ATOM FIXATIONS #
# #
####################################
# Exclude nonbondeds between two fixed atoms in internal force fields
FIXexclude false
# Remove rotations of hydrogens from main torsional angles
REMOVEHROT false
# Fix a range of atoms (indizes in tinker numbering, i.e. starting with 1)
#FIXrange 1-6,9,24,55-71,72
# fix all atoms outside a sphere around a given atom (first number is atom, second number is sphere radius)
#FIXsphere 1 13.0
####################################
# #
# BIASES #
# #
####################################
# Spherical Bias Potential
#BIASspherical <radius> <force> <exponent>
#BIASspherical 25.0 1.0 2.0
# Cubic Bias Potential
#BIAScubic <x> <y> <z> <force> <exponent>
#BIAScubic 40.0 40.0 40.0 1.0 2.0
# Quadratic Dihedral Bias Potential (quadratic in degreees)
#BIASdih <atom 1> <atom 2> <atom 3> <atom 4> <angle> <force>
#BIASdih 1 2 3 5 0.0 10.0
#BIASdih 2 5 6 9 150.0 5.0
# Harmonic Distance Bias Potential (in angstrom)
#BIASdist <atom 1> <atom 2> <angstrom> <force>
# Harmonic angle bias potential (in degree)
#BIASangle <atom 1> <atom 2> <atom 3> <angle> <force>
#BIASangle 2 1 3 90.0 500.00
####################################
# #
# MAINlists #
# #
####################################
# Black- or Whitelist a rotation around a bond
# for the selection as main rotation
#MAINblacklist 2 5
#MAINwhitelist 2 5
####################################
# #
# Periodic Boundaries #
# #
####################################
#Periodics <Active 1(on)/0(off)> <box-x> <box-y> <box-z>
#Periodics 0 70.0 70.0 70.0
# Print periodic boundary dummy atoms to output?
#Periodicp <Active 1(on)/0(off)>
#Periodicp 0
# Periodic Cutoout: Cut out all molecules that are not in periodic boundry box
PeriodicCutout false
# 0: Remove entire molecule if any atom of molecule is outside box + CutoutDistance
# 1: Remove entire molecule if center of mass is outside box + CutoutDistance
PeriodicCutoutCriterion 1
# Additional CutoutDistance from box edge in angstrom , where molecules are cut
PeriodicCutoutDistance 0
IsotropicPeriodics 0 #If barostat is used this option can turn on isotripic behaviour
####################################
# #
# LOCOPT OPTIONS #
# #
####################################
# which optimizer to use? (1 = L-BFGS, 2 = INTERNAL, 3 = OPT++)
OPTimizer 2
should trace be written into file? <0/1>
OPTtrace 0
### OPTIONS FOR L-BGFS ###
# convergence threshold for bfgs
OPTconTol 0.001
#max number of steps for bfgs
OPTmaxstep 5000
# use same convergence criterion as for QM/MM opt? <0/1>
OPTconvergenceCriterion 0
### OPTIONS FOR INTERNAL ###
# all those options are for setting constraints
# constrain all...
OPTconstraint_bond_lengths false
OPTconstraint_bond_angles false
OPTconstraint_dihedrals false
OPTconstraint_out_of_plane_bends false
OPTconstraint_translations false
OPTconstraint_rotations false
# Constrain individual coordinates (not supported for out-of-plane bends):
# constraint_coordinate <bond|ang|dih|trans[X|Y|Z]|Rot[A|B|C]> AtomA AtomB [AtomC [AtomD [...]]] [freeze|unfreeze]
# "bond" and 2 Atoms given --> Bond length
# "ang" and 3 Atoms given --> Bond angle
# "dih" and 4 Atoms given --> Dihedral angle
# "transX" and an arbitrary number of Atoms given --> Translation in X-direction
# "transY" and an arbitrary number of Atoms given --> Translation in Y-direction
# "transZ" and an arbitrary number of Atoms given --> Translation in Z-direction
# "rotA" and an arbitrary number of Atoms given --> Rotation around A
# "rotB" and an arbitrary number of Atoms given --> Rotation around B
# "rotC" and an arbitrary number of Atoms given --> Rotation around C
# Duplicate atoms are ignored. If nothing stands behind the list of atoms this
# coordinate is frozen. If there stands anything except "freeze" it is unfrozen.
# Note that you do not need to write unfreeze specifically, anything counts as unfreezing.
# Multiply defined constraints are added multiple times.
# Examples:
# Free bond length between atoms 1 and 3
# OPTconstraint_coordinate bond 1 3 unfreeze
# Fix bond angle between atoms 1, 4 and 5
# OPTconstraint_coordinate 1 4 5 freeze
### OPTIONS FOR OPT++
# which optimizer to use? (0 = QNIPS, 1 = FDNIPS)
OPT++imizer 0
# function tolerance
OPT++fcnTol 0.000001
# gradient tolerance
OPT++gradTol 0.0001
# step tolerance
OPT++stepTol 0.000000001
# maximum number of iterations
OPT++maxIter 5000
# maximum number of function evaluations
OPT++maxFeval 10000
# linesearch tolerance
OPT++lsTol 0.0001
# maximum number of iterations in linesearch
OPT++maxBacktrackIter 1000
# minimal step size
OPT++minStep 0.0000000001
# maximum step size
OPT++maxStep 10
# merit function
# 0 = NormFmu, 1 = ArgaezTapia, 2 = VanShanno
OPT++meritFcn 1
# constraint bond (maximum two constraints possible)
# given like this: <index1> <index2> <dist>
#OPT++constraint_bond 1 100 6.02
#OPT++constraint_bond 29 55 4.12
# hard constraint tolerance (only for QNIPS)
OPT++constraintTol 0.001
###################################
# #
# NEB & PATHOPT OPTIONS #
# #
###################################
# Second structure for double-ended search
NEB-PATHOPT-FINAL input.xyz
# Number of NEB images
NEB-PATHOPT-IMAGES 12
# Force constant in kcal/molA^2 for NEB calculation defining the force component along the connecting band
NEB-PATHOPT-SPRING 1.0
# Climbing image in NEB 0/1 (off/on)
NEB-PATHOPT-CLIMBING 1
# Standard tau or improved tau method in NEB 0/1 (standard/improved)
NEB-PATHOPT-TAU 1
# Definition of the Temperature settings for the Monte Carlo run
NEB-PATHOPT-TEMP 298.15
# MCM iterations in Pathopt
NEB-PATHOPT-ITER 60
# Number of multiple MCM simulations
NEB-PATHOPT-GLOBITER 1
# Optimization mode BIAS/GRADIENT Projection
NEB-PATHOPT-MODE PROJECTED
# Bias constant (Pathopt)
NEB-PATHOPT-BIASCONSTANT 0.1
# Maximum displacement in Angstrom for accepted coordinates in MCM
NEB-PATHOPT-MAXVAR 3.0
# Maximum energy range in kcal/mol for MCM in Pathopt
NEB-PATHOPT-ENERGY_RANGE 20.0
# MCM stepsize in Angstrom
NEB-PATHOPT-STEPSIZE 1.4
# Move strategy by applying dihedral changes at several steps of MCM 0/1 (off/on)
NEB-PATHOPT-MIXMOVE 0
# Using NEB connection within Pathopt 0/1 (off/on)
NEB-PATHOPT-NEBCONN 0
# Number of NEB images within Pathopt-NEB connection procedure
NEB-PATHOPT-NUMBER_NEBCONN 12
# Constraint global optimization (MCM standard) by fixation of
# dihedrals which change the most during NEB
NEB-PATHOPT-CONSTRAINT_GLOBAL 0
# Number of dihedrals within constraint global optimization
# (MCM standard) which should be fixed along the NEB path
NEB-PATHOPT-CONSTRAINT_NUMBER_DIHEDRALS 1
NEB-PATHOPT-BOND_PARAM 2.2
# Interpolation via spline method between the linear constructed NEB pathway
# by locally optimizing with perpendicular force projection 0/1 (off/on)
NEB-PATHOPT-INT_PATH 0
#step size of interpolated images via spline interpolation approach
NEB-PATHOPT-INT_IT 0.5
#choose if the MaxFlux method is used to simulate a NEB method with temperature dependencies (0/1 no/yes)
NEB-PATHOPT-MAXFLUX 1
#determine if a neb calculation is performed for every found path in PATHOPT (0/1: no/yes)
NEB-PATHOPT-MF_PATHOPT 1
#using image dependent pair potential (IDPP) for NEB pathway generation (0/1: no/yes)
NEB-PATHOPT-NEB-IDPP 1
#usin complete pathway (multiple structure file) for NEB calculation (0/1: no/yes)
NEB-PATHOPT-NEB-COMPLETE 1
#complete pathways or points with interconnection via NEB (0/1: no/yes)
NEB-PATHOPT-NEB-MULTIPLE_POINTS 0
NEB-PATHOPT-NEB-INTERNAL_INTERPOLATION 0
NEB-PATHOPT-NEB-MCM_OPT 1
NEB-PATHOPT-NEB-MC_SAVE 1
NEB-PATHOPT-CONN 1
####################################
# #
# SCAN2D OPTIONS #
# #
####################################
# this is how to define the scanpoints
# you need to give two of these lines
#2DSCAN-bond <index1> <index2> <start> <stop> <number of steps>
#2DSCAN-angle <index1> <index2> <index3> <start> <stop> <number of steps>
#2DSCAN-dihedral <index1> <index2> <index3> <index4> <start> <stop> <number of steps>
2DSCAN-dihedral 1 2 6 9 -180 180 73
2DSCAN-dihedral 12 15 18 21 -180 180 73
# setting down verbosity during scan? <0/1>
2DSCAN-verboseoff 1
# should fixed scan be performed?
# (only recommended for debugging purposes)
2DSCAN-fixed_scan 0
# after constraint optimization perform a second optimization where the atoms forming the constraints are fixed (only for OPT++ optimizer)
2DSCAN-postopt_fixAtoms 0
####################################
# #
# SIMULATION OPTIONS #
# (MC, TS) #
# #
####################################
# Simulation Temperature
# for TS and MC important for Metropolis Criterion
Temperature 298.15
# Number of iterations in global optimization routine
Iterations 2000
####################################
# #
# GLOBOPTIONS #
# (MC, TS) #
# #
####################################
# Save all (minimized) structures
# which are within "Erange" kcal/mol from the final global minimum
# default = 0.0
GOerange 10.0
# use the current local minimum energy for metropolis criterion?
# default = 0
GOmetrolocal 0
# startopt before starting simulation/optimization?
# default = 0
GOstartopt 0
# Temperature Scaling Factor applied to the Temperature,
# once a new minimum is found during GlobOpt
# default = 1.0
Tempscale 0.98
# Precision of values printed
GOprecision 6
# Fallback type
#
# LAST_GLOBAL (default) = fall back to last minimum and then to global minimum if stuck
# EVOLUTION = select new minimum via evolutionary algorithm if stuck
GOfallback FITNESS_ROULETTE
# Maximum number of tries from one structure before it is set
# tabu as a starting point
# default = 20
GOfallback_limit 500
# Fitness function type for evolutionary fallback
#
# LINEAR (default) = linear ranking
# EXPONENTIAL = exponential ranking
GOfallback_fr_fit EXPONENTIAL
# Number of minima included in the ranking for evolutionary fallback
# default = 10
GOfallback_fr_minima 10
# Lower and upper bounardy for fitness value
# rank 1 is assign second value, rank X
# (determined via GOincluded_minima) is assigned the first value
# default = 0.5 1.0
GOfallback_fr_bounds 0.5 1.0
####################################
# #
# GRID OPTIONS #
# #
####################################
GOmain_grid 60.0
####################################
# #
# MCM OPTIONS #
# #
####################################
# Step size in cartesian space
MCstep_size 1.4
# Use minimization
MCminimization 1
# Use dihedral (1), cartesian (2) or biased dihedral (0) randomization
MCmovetype 1
# Maximum dihedral deviation
MCmax_dihedral 30.0
####################################
# #
# TS OPTIONS #
# #
####################################
# Do diversification before first TS steps?
TSmc_first 1
# How many TS steps need to fail in finding new minimum before diversification?
TSdivers_threshold 10
# How many diversification steps are applied?
TSdivers_iter 30
# How often will diversification be applied before termination?
TSdivers_limit 20
####################################
# #
# STARTOPT OPTIONS #
# #
####################################
# startopt type
# 0 Ringsearch
# 1 Solvadd [default]
# 2 Ringsearch + Solvadd
SOtype 1
# startopt structure count
# number of structures generated by startopt routines
SOstructures 1
####################################
# #
# RINGSEARCH OPTIONS #
# #
####################################
# Force, applied to close rings
# (multiplied with quadratic in degrees of dihedral deviation)
RSbias_force 10.0
# Chance to close a ring in the initial random population generation
RSchance_close 0.33
# Number of individuals in the ringsearch evolution
RSpopulation 10
# Number of propagated generations during ringsearch evolution
RSgenerations 10
####################################
# #
# SOLVADD OPTIONS #
# #
####################################
# Hydrogen bond length parameter [default: 1.8]