Skip to main content
Log in

Incorporating density functional potential in classical molecular dynamics simulation

  • Letters
  • Published:
Chinese Science Bulletin

This is a preview of subscription content, log in via an institution to check access.

Access this article

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

References

  1. Field, M. J., The simulation of chemical reactions,in Computer Simulation in Biological Systems (eds. van Gunsteren, W. F., Weiner, P. K., Wilkinson, A. J.), Leiden: ESCOM, 1993, 82–123.

    Google Scholar 

  2. Stanton, R. V., Hartsough, D. S., Merz, J. K. M., An examination of a density functional/molecular mechanical coupled potential,J. Comp. Chem., 1995, 16(1): 113.

    Article  Google Scholar 

  3. Tunon, I., Mattins-Costa, M. T. C., Millot, C.et al., Coupled density functional-molecular mechanics Monte Carlo simulations of ions in water: the bromide ion,Chem. Phys. Lett., 1995, 241: 450.

    Article  Google Scholar 

  4. van Gunsteren, W. F., Billeter, S. R., Eising, A. A.et al., Biomolecular Simulation: The GROMOS96 Manual and User Guide, Biomos: Groningen, 1996.

    Google Scholar 

  5. St-Amant, A., Cornell, W. D., Kollman, P. A.et al., Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of biochemical interest by density functional theory,J. Comput. Chem., 1995, 16(12): 1483.

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

About this article

Cite this article

Hu, H., Liu, H. & Shi, Y. Incorporating density functional potential in classical molecular dynamics simulation. Chin.Sci.Bull. 44, 286–287 (1999). https://doi.org/10.1007/BF02896296

Download citation

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF02896296

Keywords

Navigation