Molecular Modeling


  1. Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS)

  2. THE DL_POLY_2 USER MANUAL (including many algorithms)

  3. Users' Guide to the Monte Carlo Program MMC for Computer Simulation of Molecular Solutions

  4. Modeling Biological Macromolecules

  5. Welcome to the Soft Material Modelling Group

  6. Materials and Process Simulation Center

  7. Virtual MSC Applets

  8. Theoretical Biophysics Group

  9. MatHub

  10. The Foundations of Computational Chemistry And Material Science

  11. Computational Chemistry List

  12. The Chemical Structure Association

  13. Molecular Simulation Incorporation

  14. NIH Center for Molecular Modeling

  15. Molecular Modeling Homepage (Dep. Chem. in University of Maine)

  16. Molecular Modelling for Organic Chemistry

  17. Computational Chemistry (Dep. Chem. in University of Minnesota)


Resources for Molecular Modeling

  1. GAMESS (ab initio MO Calculation Software)

  2. Babel (A Molecular Structure Information Interchange Hub)

  3. Molden

  4. A Library of software on MD, MC, lattice statics and dynamics

  5. The codes in "Computer Simulation of Liquids(Allen & Tildesley)"

  6. gOpenMol

  7. PovChem (converts PDB file to pov format file)

  8. Povray (produces graphic file for mpeg animation)

  9. ISIS/Draw

  10. Chime


Other Poeple's Homepage with useful Molecular Modeling information

  1. Dr Oliver S. Smart

  2. Grier's Homepage (Brownian Dynamics)




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