Running faster MD runs

Check this link for interesting tips on how to increase the performance of your MD simulations.

Some tips to install openMM for production

Preparing the conda environment

It is handy to leave openMM in a conda environment created to run simulations.
So, first of all be sure you have installed anaconda.

Next, create a environment with a name you can identify as being for openMM simulations. For example:

conda create -n openMM python

This will create a new environment called openMM. You need to activate it by running:

conda activate openMM

Check the conda documentation for more details on managing environments.

Installing openMM

You are now ready to install openMM

conda install -c conda-forge openmm