Noncovalent bimolecular complex generated from SMILES

In the following example we will generate conformers of the isopentane-water complex using CREST

SMILES

CCC(C)C.O

nocov_bimol_chemdraw

nocov_bimol_3D

Compared with the organic molecule example this time we are going to use the default location for the output file. As a consequence we can now proceed to run the conformer search from the smiles string:

python -m aqme --csearch --smi "CCC(C)C.O" --name "isopent-water-complex" --program crest --crest_keywords "--nci" --cregen --cregen_keywords "--ewin 3" --nprocs 12