This shows you the differences between two versions of the page.
molecular_mechanics [2013/08/07 11:31] ruineves |
molecular_mechanics [2013/10/03 19:02] (current) joaocoimbra |
||
---|---|---|---|
Line 7: | Line 7: | ||
====== Introduction ====== | ====== Introduction ====== | ||
+ | ### | ||
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. | ||
+ | ### | ||
* 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. |