README.rst

CRENSO / CREST_COMBI

Introduction

crenso and crest_combi are designed to automate CREST and CENSO for calculating properties like: pka, logP, OR and NMR.

crest_combi uses CREST to efficiently create structure ensembles (SE) from several PES.

crenso uses crest_combi for the SE generation and CENSO for the high level free energy sorting and property calculation.

Setup:

Download scripts and make them executable:

$ chmod u+x crenso
$ chmod u+x crest_combi

Usage example:

$ crenso -l1opt -kow

For information on command line arguments use:

$ crenso -h
$ crest_combi -h

Citation

How to cite:

Title: Efficient quantum chemical calculation of structure ensembles and free energies for non-rigid molecules

General reference:

S. Grimme, F. Bohle, A. Hansen, P. Pracht, S. Spicher, and M. Stahn J. Phys. Chem. A 2021, 125 (19), 4039–4054.

DOI: 10.1021/acs.jpca.1c00971.

License

crest_combi and crenso are free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

crest_combi and crenso are distributed in the hope that they will be useful, but without any warranty; without even the implied warranty of merchantability or fitness for a particular purpose. See the GNU Lesser General Public License for more details.