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charmm: Chemistry at HARvard Macromolecular Mechanics.

Contents

  1. Overview of package
    1. General usage
  2. Availability of package by cluster

Overview of package

General information about package
Package: charmm
Description: Chemistry at HARvard Macromolecular Mechanics.
For more information: https://charmm.org/
Categories:
License: Free2Use

General usage information

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. CHARMM primarily targets biological systems including peptides, proteins, prosthetic groups, small molecule ligands, nucleic acids, lipids, and carbohydrates, as they occur in solution, crystals, and membrane environments. CHARMM contains a comprehensive set of analysis and model builiding tools.

This module will add the charmm and qchem commands to your PATH.

In case you need to link against this library in your code, the following environmental variables have been defined:

You will probably wish to use these by adding the following flags to your compilation command (e.g. to CFLAGS in your Makefile):

and the following flags to your link command (e.g. LDFLAGS in your Makefile):

To use python bindings, you should module load python first.

Available versions of the package charmm, by cluster

This section lists the available versions of the package charmmon the different clusters.

Available versions of charmm on the Zaratab cluster

Available versions of charmm on the Zaratab cluster
Version Module tags CPU(s) optimized for GPU ready?
47.1 charmm/47.1 zen2 Y






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