The Lagrange multiplier method for manipulating geometries. Implementation and applications in molecular mechanics
- 1 August 1984
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 5 (4) , 314-321
- https://doi.org/10.1002/jcc.540050406
Abstract
It is shown that a Lagrange multiplier method to constrain one or several internal coordinates, or averages and combinations of these, is easily implemented in a molecular mechanics computer program that uses Newton–Raphson (NR) minimization. Results are given for constraints on nonbonded distances and torsion angles. When a potential energy surface is to be explored, it is much better to constrain the average of three torsion angles around a bond than to constrain a single torsion angle. Certain conversions can only be achieved when averages of torsion angles around different bonds are constrained. Combinations of constraints have been applied to evaluate differences between calculated and observed geometries and to obtain transition states for relatively large molecules from results for smaller molecules at relatively low costs. The efficieny of the combination of the Lagrange multiplier method and NR minimization in terms of computing time can be rated as good.Keywords
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