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CHARMM

Description

CHARMM (Chemistry at HARvard Macromolecular Mechanics) is a molecular simulation program with broad application to many-particle systems with a comprehensive set of energy functions, a variety of enhanced sampling methods, and support for multi-scale techniques including QM/MM, MM/CG, and a range of implicit solvent models.

Homepage: https://academiccharmm.org/

Access

The academic version of CHARMM is available free of charge to academic and non-profit users. To access CHARMM on HPRC systems, you must first register and accept the license agreement:

  1. Register for CHARMM here.
  2. After registration, you will receive an email from CHARMM containing a download link and an attached TXT file with the license agreement.
  3. You do not need to download any files to run CHARMM on HPRC systems.
  4. Please forward the attached TXT license file to help@hprc.tamu.edu as proof of registration.

Once we receive your license file, we will grant you access to the CHARMM installation on HPRC and notify you.

Loading the Module

To find what CHARMM versions are available, use module spider:

module spider CHARMM

To learn how to load a specific module version, use module spider: 

module spider CHARMM/c46b2

You will need to load all module(s) on any one of the lines below before the "CHARMM/c46b2" module is available to load.

intel-compilers/2022.1.0 impi/2021.6.0

Read more about toolchains.

Finally, to load CHARMM:

module load intel-compilers/2022.1.0 impi/2021.6.0 CHARMM/c46b2