Quick Start

Set up

Change into the inputs directory

$ cd inputs/

Edit the input file with desired parameters for calculation

$ vi input_file.py

You will need to obtain molecular coordinates in Chemical Markup Language (.cml) for the molecule of interest (See MIM/inputs/coords/water.cml for example .cml file).

Create a directory to store results

$ mkdir to_run/

Run

At this point you have everything required to run your MIM calculation! Run the following command

$ python sow.py input_file.py <path_to_coordinates> to_run/

Collect Results

Once all of your calculations have finished, you may collect all your results by running the following command

$ python reap.py to_run/