CHARMM

Software Description:

(Chemistry at Harvard Macromolecular Mechanics)

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. 

Software Home Page: CHARMM

Software Documentation:

To run this software in a Linux environment on LCC,
run the command(s):

#To load module, first, you need to load gnu7/7.3.0 and mpich/3.2.1
module swap intel gnu7/7.3.0
module swap impi/2018.3.222 mpich/3.2.1
module load ccs/charmm/44b1

#To unload module 
module unload ccs/charmm/44b1