--version | show program's version number and exit |
-h, --help | show this help message and exit |
--long-help | show even more help and exit |
--smiles=SMILES | |
use the passed SMILES | |
--file=FILE | use file for chemical input |
--key=KEY | use SMILES from smilesDB for chemical input |
--pipe | read input from standard in |
--residue=RESIDUE | |
use only this residue from the PDB file | |
--name=LIGAND_NAME | |
name of ligand to be used in various output files | |
--sequence=SEQUENCE | |
use sequence (limited to 20 residues and no semi- empirical optimisation) | |
--read-only | read the input but don't do any processing |
--opt | use the best optimisation method available |
--template=TEMPLATE | |
use file for naming of atoms e.g. PDB file | |
--newton-raphson | |
use Newton-Raphson optimisation | |
--gdiis | use GDIIS optimisation |
--bfgs | use BFGS optimisation |
--quicca | use QUICCA optimisation |
--mopac | use MOPAC for quantum chemistry calculations (requires MOPAC be installed) |
--gamess | use GAMESS for quantum chemistry calculations (requires GAMESS be installed) |
--gaussian | use Gaussian for quantum chemistry calculations (requires Gaussian be installed) |
--final-geometry | |
use this file to obtain final geometry | |
--initial-geometry | |
use this file to obtain the intital geometry for QM | |
--restart | restart the optimisation with lowest previous geometry |
--opt-steps=OPT_STEPS | |
optimisation steps (currently for ELBOW opt only) | |
--ignore-chiral | |
ignore the chirality in the SMILES string | |
--user-opt | use user defined for quantum chemistry calculations |
--user-opt-input-filename=USER_OPT_INPUT_FILENAME | |
input filename | |
--user-opt-xyz2input=USER_OPT_XYZ2INPUT | |
converts xyz file to QM program input | |
--user-opt-xyz-filename=USER_OPT_XYZ_FILENAME | |
xyz filename | |
--user-opt-script-filename=USER_OPT_SCRIPT_FILENAME | |
run script filename | |
--user-opt-program=USER_OPT_PROGRAM | |
QM optimisation program run script or program invocation command | |
--user-opt-output-filename=USER_OPT_OUTPUT_FILENAME | |
output filename | |
--user-opt-output2xyz=USER_OPT_OUTPUT2XYZ | |
converts QM program output to xyz file | |
--method=QM_METHOD | |
run QM with this method, if possible | |
--basis=QM_BASIS | |
run QM with this basis, if possible | |
--random-seed=RANDOM_SEED | |
random number seed | |
--quiet | less print out |
--view=VIEW | viewing software command |
--pymol | use PyMOL from the PHENIX install to view geometries |
--overwrite | clobber any existing output files |
--bonding=BONDING | |
file that specifies the bond of the input molecule | |
--id=ID | three letter code used in the CIF output |
--xyz | output is also written in XYZ format |
inputs:
any_chemical_format_reader
Reads a number of chemical formats including
Returns a SimpleMoleculeClass
SMILES examples: