Sentence examples for charge assignment from inspiring English sources
The discrete impurities are treated with a cloud-in-cell charge assignment scheme [13].
No charge assignment was performed since charges were already reassigned by the Confab software.
Charge assignment and field interpolation weighting schemes of zero- and first-order are formulated based on the theory of long-range constraints.
Some charge assignment models, such as Del-Re, PRODRG, and Pullman, are limited to specific atom and bond types, and, therefore, were excluded from this study.
The PDBQT file for the proteins was generated with the help of AutoDock tools by addition of all polar hydrogen atoms charge assignment to the macromolecule.
The algorithm preserves the charge assignment at grid points while splitting one particle into two, or while coalescing two particles into one.
Different formal charge assignments.
The QEq method of partial charge assignments was applied to the crystal milieu (CMc) and to the isolated molecule (IMc).
A lot of times when they don't match, it comes down to this: inconsistencies in formal charge assignments.
For 90 known crystal structures, these two partial charging methods showed that the unit cell energy was almost always lower (more stable) with CMc partial charge assignments.
Instead of assigning partial charges via the Gasteiger method implemented in Autodock tools, we preserved the partial charge assignments previously defined from the CHARMM22 topology files used for all-atom simulations.
