Spatially constrained minimization of macromolecules
- 1 April 1986
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 7 (2) , 165-175
- https://doi.org/10.1002/jcc.540070210
Abstract
A structural minimization procedure which converges rapidly and restricts the atomic shifts is outlined. It is implemented by adding a harmonic penalty term for the displacements of atomic positions and resetting the reference coordinates with respect to which the constraints are computed during the minimization. The resetting serves to reduce the constraint energy of the minimized structure to negligible levels.Keywords
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