Sentence examples for assignment of atoms from inspiring English sources

By analysing the coherent diffuse scattering spectra, the geometrical assignment of atoms that surrounded all other atoms was obtained.

We filter the dataset to distinguish certain potential artifacts in the assignment of atoms during refinement.

The curation involves the filtering or correction of potential factors (such as the assignment of atoms during refinement) affecting the quality of the structures.

We draw on a well-known target function for clustering and first show mathematically that the assignment of atoms to clusters has to be crisp, not fuzzy, as hitherto assumed.

They draw on a well-known target function for clustering and first show mathematically that the assignment of atoms to clusters has to be crisp, not fuzzy, as hitherto assumed, proving that this method reduces the computational load of clustering drastically, demonstrating results for several biomolecules relevant in immunoinformatics.

Nevertheless, bonds involving hydrogen atoms are considered for the assignment of atom mappings by all algorithms, except for AutoMapper v5.0.1.

correct assignment of atom types and charges; enumeration of bonded and non-bonded interactions and correct assignment/calculation of equilibrium values and force constants; correct calculation of the energy contribution for each interaction.

The detailed information reported in this log file enables a thorough, in-depth validation of all steps involved in MMFF energy calculations, in particular: correct assignment of atom types and charges; enumeration of bonded and non-bonded interactions and correct assignment/calculation of equilibrium values and force constants; correct calculation of the energy contribution for each interaction.

Consequently, a lot of functionalities that should have been incorporated into XLEAP were either implemented as separate programs, such as ADDLES2 for Locally Enhanced Sampling, and antechamber for the calculations of partial charges and the assignment of atom types, or merged into molecular dynamics (MD) calculation stage as extra points.

1/ Nclust represents the assumed background probability if the assignment of atom i to any of the clusters were equally probable.

The kernel is obtained by computing the optimal pairwise assignment of the atoms (including their intramolecular neighboring atoms) of the first molecule to the atoms of the second molecule.