CHARMM (Chemistry at Harvard Molecular Mechanics) is a molecular simulation program that can be used for simulation of macromolecules, complexes, and many-particle systems [1]. In this article, we will install the nonprofit/academic version of CHARMM on Ubuntu.

Downloading CHARMM

The nonprofit/academic version of CHARMM can be downloaded from here. After successful registration, download the tar file of CHARMM.

Installing CHARMM

Updating the system

Let’s update and upgrade first. Open a terminal (Ctrl+Alt+T) and type the following commands:

$ sudo apt-get update

$ sudo apt-get upgrade

Installing CMake

To install CHARMM, it is required to have CMake installed on your system.

$ sudo apt-get install -y cmake

Installing CHARMM package

Change to the directory where you have downloaded the tar file. Let’s say in ‘Downloads‘

$ cd Downloads/

$ tar xvzf charmm.tar.gz

$ cd charmm/

$ ./configure

Now, change to the directory cmake present in the charmm directory.

$ cd build/cmake/

$ make

$ sudo make install

It will take a few minutes to install. That finishes the CHARMM installation on Ubuntu.

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References

1. Brooks, B. R., Brooks III, C. L., Mackerell Jr, A. D., Nilsson, L., Petrella, R. J., Roux, B., … & Caflisch, A. (2009). CHARMM: the biomolecular simulation program. Journal of computational chemistry, 30(10), 1545-1614.