Getting Started

There are two levels of geometry optimisation in e-LBOW. The first is the quickest and uses a simple force field with equilibrium bond lengths taken from quantum chemical calculations (HF/6-31G).

To run elbow with a SMILES string (Getting a SMILES for your ligand):

elbow.builder --smiles "FOO"

or with an input file:

elbow.builder --file chemical_input_format_file.ext

The second optimisation takes more time but is chemically more accurate. A semi-empirical energy known as AM1 is used to optmise the molecular geometry.

To run elbow with [AM1]:

elbow.builder --smiles "FOO" --opt

Upon conclusion, there will be an elbow.LIG.pdb and elbow.LIG.cif file in the current directory.

For a more details to running e-LBOW and output files.

For a complete list of builder options (expert options here).

Citations

[AM1]M.J.S. Dewar et. al., "AM1: A New General Purpose Quantum Mechanical Molecular Model", J. Am. Chem. Soc., 107, 3902, (1985)