This file contains notes related to this project.
This program can be run via: python main.py
. By default this will use the CHARMM absinth file as defined in the config.yaml
file and will perform a check of the existing parameters. Since this can generate a lot of noise in the terminal, a "quiet" mode exists. To make it active, pass the -q
flag to the main program.
In case you want to use the unofficial OPLS ABSINTH file, run python main.py -oa
.