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input_example.inp
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#--------------------------------------------------
Example input file
#--------------------------------------------------
# relative or absolute path to file with structures. Can be xyz file or G09 output from IRC, Scan, single point, frequency or geometry opt calculation
Input file = test.xyz
# Define a job name. Default is the input file name without file extension
Job name = test
#--------------------------------------------------
Information on Structures
#--------------------------------------------------
# Charge and multiplicity of the complex. Needs to be set for xyz files. Optional for G09 input
charge = 0
multiplicity = 1
# Fragment information
# fragment name, default is fragment1 or fragment2.
Fragment1 name = Fragment1
# fragment charge and multiplicity have to be provided. Default is charge 0 and multiplicity of 1
Fragment1 charge = 0
Fragment1 multiplicity = 1
# list of the atoms in this fragment, provide a comma or space separated list, leave empty for automatic determination. If atom lists for both fragments are empty, then fragment 1 will contain the fragment containing atom 1
Fragment1 atoms =
# Electronic energy of this fragment, required for calculation of relative energy of the complex and distortion energies. Defaults to 0.
Fragment1 energy = -243.485731
Fragment2 name = Fragment2
Fragment2 charge = 0
Fragment2 multiplicity = 1
Fragment2 atoms =
Fragment2 energy = -464.752500
#--------------------------------------------------
Information for Analysis
#--------------------------------------------------
# Analysis can be turned on (YES) or off (NO), default is YES
Analysis = YES
# Distances can be extracted. Use atom numbers to define distances. Use one line per atom pair
# write "auto" in line to attempt finding a total of two bonds that get formed or broken.
<distances>
1 2
auto
</distances>
# Angles can be extracted. Use atom numbers to define angles. Use one line per angle
<angles>
1 2 3
</angles>
# Dihedral angles can be extracted. Use atom numbers to define angles. Use one line per angle
<dihedral>
1 2 3 4
</dihedral>
#--------------------------------------------------
Further Settings
#--------------------------------------------------
# If set to YES autoDIA produces XYZ files of all complex and fragment structures and saves them in a folder called <jobname>_xyz
Keep xyz = YES
# If set to YES autoDIA does not delete input files of all complex and fragment structures in folder called <jobname>_input
Keep input files = YES
# If set to YES autoDIA does not delete output files of all complex and fragment structures in folder called <jobname>_output
Keep output files = YES
# If set to YES autoDIA does not delete the log file called <jobname>_log.txt after successful termination
Keep log file = YES
#Set if structures should be reordered
reorder = NO
#Eliminate very similar structures based on a certain RMSD treshold
Reduce structures = NO
RMSD treshold = 0.2
#Does only prepare input files but does not run them, does not do analysis (use -a flag for analysis only)
Prepare only = NO
#--------------------------------------------------
Input File Structure
#--------------------------------------------------
# Input file structure for the chosen driver
# provide the settings for single point calculations
# use $filename and $coordinates $charge and $multiplicity in places where they are required
# Keep in mind the correct number of blank lines
<layout>
%mem=32GB
%nprocshared=16
# B3LYP/6-311+g(d,p) empiricaldispersion=gd3
Title
$charge $multiplicity
$coordinates
</layout>
#--------------------------------------------------
Input File Structure
#--------------------------------------------------
# provide the correct command to run the desired Software (e.g. Gaussian) on your system
# use $input and if needed $output for input and output file name
<run_job>
g09 $input $output
</run_job>
# Option to set the input file extension, some software might require a specific one. Defaults to com
input file extension = com
# Option to set the output file extension, some software might require a specific one. Defaults to log
output file extension = log