usage: combineMonomers.py [-h] [-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,pdb,pdbqt,cif,mmcif,crest,xtb,sqmout,47,31,qout}] [-a] [-o OUTFILE]
[input file ...]
combine monomers into a supermolecule (e.g. dimer, trimer, etc). Conserves monomer atom positions and order. Intended to build non-bonded complexes so does not check for clashes, etc.
positional arguments:
input file a coordinate file
options:
-h, --help show this help message and exit
-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,pdb,pdbqt,cif,mmcif,crest,xtb,sqmout,47,31,qout}, --input-format {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,pdb,pdbqt,cif,mmcif,crest,xtb,sqmout,47,31,qout}
file format of input - xyz is assumed if input is stdin
-a, --append append structure to output file if it already exists
Default: false
-o OUTFILE, --output OUTFILE
output destination
Default: stdout