IMPLEMENTAÇÃO DO CAMPO DE FORÇA CLAYFF NO GROMACS: UMA APLICAÇÃO EM ESTRUTURA DE CAULINITA

• Autor(a) principal: Mochiutti,Eric
• Data de Publicação: 2020
• Outros Autores: Sehwartz,Rodrigo Luiz da C., Lima,João Pedro O., Carvalho,Arthur Lobato S., Neves,Roberto de F., Brasil,Davi do Socorro B., Martellia,Marlice C.
• Tipo de documento: Artigo
• Idioma: por
• Título da fonte: Química Nova (Online)
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422020000600804
• topic: molecular dynamics; force field; ClayFF; kaolinite

Molecular dynamics techniques are increasingly being used for material science studies, being a theoretical approach based on molecular mechanics studies. GROMACS is a free software that allows the development of simulations of various types of molecules, from biological molecules to inorganic structures associated with the area of materials, requiring the system parameterization according to the force fields used in the simulation. ClayFF is a force field used for crystalline clay structures and has been applied in several articles published in scientific journals. The objective of this work was to present a didactic approach to the implementation of ClayFF in GROMACS and the force field was used to simulate a kaolinite structure as an example, demonstrating the implementation for students and researchers in the field.