molecular_mechanics
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molecular_mechanics [2013/08/07 11:31] ruineves |
molecular_mechanics [2013/10/03 19:02] (current) joaocoimbra |
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| ====== Introduction ====== | ====== Introduction ====== | ||
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| The AMBER family of force fields is one of the most commonly used alternatives to describe proteins and drug-like molecules in molecular dynamics simulations. | The AMBER family of force fields is one of the most commonly used alternatives to describe proteins and drug-like molecules in molecular dynamics simulations. | ||
| The Data Base presented comprehends sets of parameters developed by the group during round the last ten years. | The Data Base presented comprehends sets of parameters developed by the group during round the last ten years. | ||
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| * A first set of parameters accounts for the **systematic parameterization of 12 common lipid types** consistent with the General Amber Force Field (GAFF), with charge-parameters determined with RESP at the HF/6–31G(d) level of theory. | * A first set of parameters accounts for the **systematic parameterization of 12 common lipid types** consistent with the General Amber Force Field (GAFF), with charge-parameters determined with RESP at the HF/6–31G(d) level of theory. | ||
molecular_mechanics.txt · Last modified: 2013/10/03 19:02 by joaocoimbra
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