Coformation search code and global geometry optimization code using Look Ahead based on Quadratic Approximation (LAQA) method

@Author: Michio Katouda (RIST) base on the LAQA code by Kei Terayama (Univ. Tokyo, RIKEN AIP, and Kyoto Univ.) @e-mail: katouda@rist.or.jp

1. [Python] (https://www.anaconda.com/download/)
2. [rdkit] (https://anaconda.org/rdkit/rdkit)
3. [xTB] (https://anaconda.org/conda-forge/xtb)

4. [Gaussian 16] (https://gaussian.com/gaussian16/)

1. Install anaconda3 or miniconda3
2. Creaate python 3.7 virtual environment $ conda create -n py37-laqa python=3.7 $ conda activate py37-laqa $ conda install -c rdkit rdkit $ conda install -c conda-forge xtb

1. Move working dirctory $ cd ./examples/laqa_confopt/ala-dip-100_uff_gfn2-xtb
2. Set environmental variables for xTB code (bash or ksh cases). $ export OMP_NUM_THREADS=8 $ export OMP_STACKSIZE=2GB
3. Run python script ForGetinput.py with input file laqa_confopt_uff_gfn2-xtb.inp $ python /path/to/laqa_optconf_py3/ForGetinput.py laqa_confopt_uff_gfn2-xtb.inp

1. Move working dirctory $ cd ./examples/laqa_confopt/ala-dip-100_uff_wb97xd
2. Run python script ForGetinput.py with input file laqa_confopt_uff_wb97xd-6-31gd.inp $ python /path/to/laqa_optconf_py3/ForGetinput.py laqa_confopt_uff_wb97xd-6-31gd.inp