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MX_Pmodule/MPI/charmm/README.md

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CHARMM

Installation

  1. Request a license

Here is the brief description I submitted: "PSI is a federal research institute in Switzerland. Charmm will be installed on the HPC cluster, upon request from structural biology groups."

  1. Following accepting the license I got a download link by email.

  2. Save the tarball as /opt/psi/var/distfiles/charmm-47.2.tar.gz (converting from c${V_MAJOR}b${V_MINOR}.tar.gz

  3. Run ./build

  4. Check the output directory for symlinks. These seem to come from post_install, but I don't have time to debug the script more so I'm going to just copy the directories manually.