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CHARMM  
 
CHARMM
Description 
CHARMM (Chemistry at HARvard Macromolecular Mechanics)  models the dynamics and mechanics of macromolecular systems using empirical and mixed empirical/quantum mechanical force fields.

CHARMM is designed to investigate the structure and dynamics of large molecules. It performs free energy calculations of mutations and drug binding as well as conformational folding of peptides. It uses classical mechanical methods to investigate potential energy surfaces derived from experimental and "ab initio" quantum chemical calculations. In addition, mixed quantum mechanical/classical systems can be defined to investigate chemical processes such as enzyme catalysis.

Official Homepage
      
Documentation
Users Manual
The following documentation is a good starting point for those who begin to work on CHARMM.
Other References
  • CHARMM: The Biomolecular simulation Program, J. Comp. Chem. 30, 1545-1615 (2009), by B. R. Brooks, C. L. Brooks III, A. D. Mackerell, L. Nilsson, R. J. Petrella, B. Roux, Y. Won, G. Archontis, C. Bartels, S. Boresch A. Caflisch, L. Caves, Q. Cui, A. R. Dinner, M. Feig, S. Fischer, J. Gao, M. Hodoscek, W. Im, K. Kuczera, T. Lazaridis, J. Ma, V. Ovchinnikov, E. Paci, R. W. Pastor, C. B. Post, J. Z. Pu, M. Schaefer, B. Tidor, R. M. Venable, H. L. Woodcock, X. Wu, W. Yang, D. M. York, and M. Karplus.
  • CHARMM: A Program for Macromolecular Energy, Minimization, and Dynamics Calculations, J. Comp. Chem. 4, 187-217 (1983), by B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus.
  • CHARMM: The Energy Function and Its Parameterization with an Overview of the Program, in The Encyclopedia of Computational Chemistry, 1, 271-277, P. v. R. Schleyer et al., editors (John Wiley & Sons: Chichester, 1998), by A. D. MacKerell, Jr., B. Brooks,C. L. Brooks, III, L. Nilsson, B. Roux, Y. Won, and M. Karplus.
License Agreement and Citation Format
License Agreement


Citation Format 
CHARMM: The Biomolecular simulation Program, J. Comp. Chem. 30, 1545-1615 (2009), by B. R. Brooks, C. L. Brooks III, A. D. Mackerell, L. Nilsson, R. J. Petrella, B. Roux, Y. Won, G. Archontis, C. Bartels, S. Boresch A. Caflisch, L. Caves, Q. Cui, A. R. Dinner, M. Feig, S. Fischer, J. Gao, M. Hodoscek, W. Im, K. Kuczera, T. Lazaridis, J. Ma, V. Ovchinnikov, E. Paci, R. W. Pastor, C. B. Post, J. Z. Pu, M. Schaefer, B. Tidor, R. M. Venable, H. L. Woodcock, X. Wu, W. Yang, D. M. York, and M. Karplus.
 
How to Access the Program 
 
Availability
Server Version Path Parallelization Methods
Axle 34b2 /apps/charmm/exec/gnu MPI
Using the Program
charmm - Parallel version
=========================
Usage: mpirun <MPI_OPTIONS> -n <NUM_PROCS> /apps/charmm/exec/gnu/charmm < <CHARMM_INPUT_FILE>
charmm-s - Serial version
=========================
Usage: /apps/charmm/exec/gnu/charmm-s < <CHARMM_INPUT_FILE>
charmm - Parallel version
Usage: mpirun <MPI_OPTIONS> -n <NUM_PROCS> /apps/charmm/exec/gnu/charmm < <CHARMM_INPUT_FILE>

charmm-s - Serial version
Usage: /apps/charmm/exec/gnu/charmm-s < <CHARMM_INPUT_FILE>

 
Additional Notes
 
Last Updated - 4th Oct 2011
 
     
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