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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 https://www.deshawresearch.com/downloads/download_desmond.cgi/

Desmond_Maestro_2016.3.tar
Desmond-3.6.1.1.tar.gz

The 'Desmond-3.6.1.1.tar.gz' 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…