your search
 Results for by Post, C. B.
Potential-energy function
Post, C. B. and Dadarlat, V. M., International Tables for Crystallography (2012). Vol. F, Section 20.2.3, p. [ doi:10.1107/97809553602060000878 ]
(20.2.3.2) ]. The electrostatic component of the non-bonded interactions [first term of equation (20.2.3.3) ] follows Coulomb's Law, and a Lennard–Jones 6–12 potential function [second term of equation (20.2.3.3) ] is used to model steric ...

Experimental restraints in the energy function
Post, C. B. and Dadarlat, V. M., International Tables for Crystallography (2012). Vol. F, Section 20.2.3.3, p. [ doi:10.1107/97809553602060000878 ]
...

Particle mesh Ewald
Post, C. B. and Dadarlat, V. M., International Tables for Crystallography (2012). Vol. F, Section 20.2.3.2, p. [ doi:10.1107/97809553602060000878 ]
potential [first term of equation (20.2.3.3) ] has been used in most cases, but the Coulombic interactions must be limited for practical reasons to a subset of pair interactions so that long-distance interactions are truncated. More recently, the Ewald ...

Empirical energy
Post, C. B. and Dadarlat, V. M., International Tables for Crystallography (2012). Vol. F, Section 20.2.3.1, p. [ doi:10.1107/97809553602060000878 ]
and . The bond-stretching and angle-bending contributions are represented by harmonic potentials, while the energy associated with rotation about a bond, the torsional potential, is modelled by a cosine function [equation (20.2.3.2) ]. The electrostatic ...

powered by swish-e
























































to end of page
to top of page