Showing posts from October, 2016

Making DESMOND easier to run on a cluster

So, some of you probably wanted to try out this DESMOND code from DESRES. It's shipped with the Maestro suite by Schrodinger, which is free for academics and a little annoying to use if you wanna *just* use the binary.

This tutorial essentially describes how to run DESMOND without any of the annoying wrappers shipped by Schrodinger. It's making the code possible to run in a sane fashion – similar to how you launch your any other MD codes on the cluster. We'll cover both the CPU DESMOND and the GPU GDESMOND.

Required package can be downloaded from


The 'Desmond-' is just the source code and some sample systems - we won't be compiling that just gonna use the sample system to see if the code runs.

Install 'Desmond_Maestro_2016.3.tar' following their instructions.

Here is an example module file, to accompany the installion

Then t…