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Results for DC.creator="C." AND DC.creator="B." AND DC.creator="Post" in section 20.2.3 of volume F |
Experimental restraints in the energy function
International Tables for Crystallography (2012). Vol. F, Section 20.2.3.3, pp. 643-644 [ doi:10.1107/97809553602060000878 ]
Experimental restraints in the energy function 20.2.3.3. Experimental restraints in the energy function For the purpose of structure determination, the potential-energy function used for molecular-dynamics calculation incorporates the information from experimental data in the form of non-physical restraint terms. These restraint terms, introduced to bias the conformational sampling ...
Particle mesh Ewald
International Tables for Crystallography (2012). Vol. F, Section 20.2.3.2, p. 643 [ doi:10.1107/97809553602060000878 ]
Particle mesh Ewald 20.2.3.2. Particle mesh Ewald In an MD simulation, the accurate and rapid calculation of long-range electrostatic interactions is a central issue for the correct physical representation of the system. The Coulombic potential [first term of equation (20.2.3.3)] has been used in most cases, but the Coulombic interactions ...
Empirical energy
International Tables for Crystallography (2012). Vol. F, Section 20.2.3.1, pp. 642-643 [ doi:10.1107/97809553602060000878 ]
... are force constants, and are equilibrium values for bond lengths, b, and angles, [theta], respectively, and [varphi] is the torsion angle ...
Potential-energy function
International Tables for Crystallography (2012). Vol. F, Section 20.2.3, pp. 642-644 [ doi:10.1107/97809553602060000878 ]
... are force constants, and are equilibrium values for bond lengths, b, and angles, [theta], respectively, and [varphi] is the torsion angle ...
International Tables for Crystallography (2012). Vol. F, Section 20.2.3.3, pp. 643-644 [ doi:10.1107/97809553602060000878 ]
Experimental restraints in the energy function 20.2.3.3. Experimental restraints in the energy function For the purpose of structure determination, the potential-energy function used for molecular-dynamics calculation incorporates the information from experimental data in the form of non-physical restraint terms. These restraint terms, introduced to bias the conformational sampling ...
Particle mesh Ewald
International Tables for Crystallography (2012). Vol. F, Section 20.2.3.2, p. 643 [ doi:10.1107/97809553602060000878 ]
Particle mesh Ewald 20.2.3.2. Particle mesh Ewald In an MD simulation, the accurate and rapid calculation of long-range electrostatic interactions is a central issue for the correct physical representation of the system. The Coulombic potential [first term of equation (20.2.3.3)] has been used in most cases, but the Coulombic interactions ...
Empirical energy
International Tables for Crystallography (2012). Vol. F, Section 20.2.3.1, pp. 642-643 [ doi:10.1107/97809553602060000878 ]
... are force constants, and are equilibrium values for bond lengths, b, and angles, [theta], respectively, and [varphi] is the torsion angle ...
Potential-energy function
International Tables for Crystallography (2012). Vol. F, Section 20.2.3, pp. 642-644 [ doi:10.1107/97809553602060000878 ]
... are force constants, and are equilibrium values for bond lengths, b, and angles, [theta], respectively, and [varphi] is the torsion angle ...
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