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Water model

In computational chemistry, a water model is used to simulate and thermodynamically calculate water clusters, liquid water, and aqueous solutions with explicit solvent, often using molecular dynamics or Monte Carlo methods. The models describe intermolecular forces between water molecules and are determined from quantum mechanics, molecular mechanics…

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Overview

Simple water models

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Computational cost

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Map overview Semantic statistics

Water model

Nodes46
Edges45
Triples52
Avg. degree1.96
Density0.043478
Components1

How this topic connects Entity context

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Water model

Top relations

related to 4-site · 16
Water model → Bernal, BF, Ewald, Fowler, HOH, However, Metropolis Monte Carlo, The, The TIP4P, There, This, TIP4P, TIP4P-Ew, TIP4P/2005, TIP4P/Ice, TIP4PQ/2005
related to Other · 14
Water model → Another, Coarse-grained, In, It, Many-body, MB, MD, Mercedes-Benz, One, SCME, Single Center Multipole Expansion, The, These, Water
related to Flexible SPC water model · 10
Water model → Abalone, Flexible SPC, In, MDynaMix, Rahman, SPC, The, The SPC, This, Toukan
related to Simple water models · 6
Water model → Coulomb's, In, Lennard-Jones, The, TIP3P, TIP4P
related to Computational cost · 5
Water model → Finally, For, The, The CPU, When

Important terminology Word statistics

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Important terminology

model models water molecular spc interaction use flexible computational also parameters properties molecule used using dynamics rigid atoms simulations distances

Entity relationships Subject–Predicate–Object triples

SubjectPredicateObjectConfidenceSrc
TIP3Pinstance ofThe potential for models0.80text
Water modelrelated to 4-siteThe0.60section
Water modelrelated to 4-siteHOH0.60section
Water modelrelated to 4-siteThis0.60section
Water modelrelated to 4-siteBernal0.60section
Water modelrelated to 4-siteFowler0.60section
Water modelrelated to 4-siteHowever0.60section
Water modelrelated to 4-siteBF0.60section
Water modelrelated to 4-siteMetropolis Monte Carlo0.60section
Water modelrelated to 4-siteThe TIP4P0.60section
Water modelrelated to 4-siteThere0.60section
Water modelrelated to 4-siteTIP4P0.60section

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    Min side: 3
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