Editing Buckingham potential
Jump to navigation
Jump to search
The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then publish the changes below to finish undoing the edit.
Latest revision | Your text | ||
Line 6: | Line 6: | ||
The Buckingham potential describes the exchange repulsion, which originates from the Pauli exclusion principle, by a more realistic exponential function of distance, in contrast to the inverse twelfth power used by the [[Lennard-Jones model |Lennard-Jones potential]]. However, since the Buckingham potential remains finite even at very small distances, it runs the risk of an un-physical "Buckingham catastrophe" at short range when used in simulations of charged systems. This occurs when the electrostatic attraction artificially overcomes the repulsive barrier. The Lennard-Jones potential is also about 4 times quicker to compute <ref>[http://dx.doi.org/10.1023/A:1007911511862 David N. J. White "A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations", Journal of Computer-Aided Molecular Design '''11''' pp.517-521 (1997)]</ref> and so is more frequently used in [[Computer simulation techniques | computer simulations]]. | The Buckingham potential describes the exchange repulsion, which originates from the Pauli exclusion principle, by a more realistic exponential function of distance, in contrast to the inverse twelfth power used by the [[Lennard-Jones model |Lennard-Jones potential]]. However, since the Buckingham potential remains finite even at very small distances, it runs the risk of an un-physical "Buckingham catastrophe" at short range when used in simulations of charged systems. This occurs when the electrostatic attraction artificially overcomes the repulsive barrier. The Lennard-Jones potential is also about 4 times quicker to compute <ref>[http://dx.doi.org/10.1023/A:1007911511862 David N. J. White "A computationally efficient alternative to the Buckingham potential for molecular mechanics calculations", Journal of Computer-Aided Molecular Design '''11''' pp.517-521 (1997)]</ref> and so is more frequently used in [[Computer simulation techniques | computer simulations]]. | ||
==References== | ==References== | ||
<references/> | <references/> |