Installing CHARMM on Ubuntu

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.

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.