A modified ADMA linear scaling macromolecular method for enhanced detection of induced molecular shape changes
Zoltán Antal, Paul G. Mezey · Journal of Computational Methods in Sciences and Engineering · 2018
By adding the option of the so-called “Walker Pseudo-Density Scheme”, a non-additive but interaction-enhancing electron density fragmentation scheme to the standard ADMA linear-scaling macromolecular quantum chemistry approach (where ADMA = Adjustable Density Matrix Assembler, an exactly additive s cheme), generating ab initio quality electron densities and other calculated molecular properties for large molecules, it is possible to obtain an enhanced diagnostic tool for the detection and comparison of shape changing effects of intramolecular, as well as intermolecular interactions. The required algorithmic modification of the original ADMA method is only minor, using only quantities which are already generated for the original ADMA method itself. In this study some of the required conditions are investigated and actual approaches are presented.