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 ...