charmm: Chemistry at HARvard Macromolecular Mechanics.
Overview of package
| Package: | charmm |
|---|---|
| Description: | Chemistry at HARvard Macromolecular Mechanics. |
| For more information: | https://charmm.org/ |
| Categories: | PythonModule MolecularDynamics Chemistry |
| License: | Free2Use |
General Usage
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:
- $CHARMM_ROOT has been set to the root of the charmm installation
- $CHARMM_LIBDIR points to the directory containing the libraries
- $CHARMM_INCDIR points to the directory containing the header files
You will probably wish to use these by adding the following flags to your compilation command (e.g. to CFLAGS in your Makefile):
- -I$CHARMM_INCDIR
and the following flags to your link command (e.g. LDFLAGS in your Makefile):
- -L$CHARMM_LIBDIR -Wl,-rpath,$CHARMM_LIBDIR
To use python bindings, you should module load python first.
Available versions by cluster
This section lists the available versions of the package charmmon the UMD HPC clusters.
Versions available on the Zaratan cluster
| Version | Module tags | CPU(s) optimized for | GPU ready? |
|---|---|---|---|
| 47.1 | 47.1 | zen2 | Yes |