A New Algorithm for Molecular Dynamics Calculations
Abstract
The Newtonian differential equations for N particles can be solved numerically by the molecular dynamics technique using different algorithms. An algorithm which makes use of the derivatives of the forces a(t) at the time when the new positions are calculated is found to be superior to the algorithms which extrapolate using time behaviour of the forces in the previous time period.
 Publication:

Journal of Computational Physics
 Pub Date:
 September 1982
 DOI:
 10.1016/00219991(82)900936
 Bibcode:
 1982JCoPh..47..444T