[AMBER] Si bonded parameters GAFF compatible

From: Alechania Misturini <alechaniam.gmail.com>
Date: Fri, 6 Jul 2018 15:17:23 -0300

Greetings everyone,
I’m working for obtaining some bonded parameters for a Si unit, but
experienced a lot of trouble along the way… And they are necessary for
further molecular dynamics simulations.
So, I tried to find the desired parameters in the literature too, GAFF
compatible, but it was dificult, due the organic-inorganic caracter of
Maybe you guys have some tips and references of already published
parameters, or works with parameterizations of similar systems and may
collaborate with me.

Desired bonded parameters: angles and dihedrals involving Si-CH2-CH2, Si-OH
and Si-OCH3 (it's just one Si atom in the fragment).

Best Wishes
Thanks in advance!

Alechania Misturini
Mestranda em Físico-Química
Bacharel e Licenciada em Química
Grupo de Estrutura Eletrônica Molecular –〈
*Departamento de Química – CFM*
*Universidade Federal de Santa Catarina – Brasil*
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Received on Fri Jul 06 2018 - 11:30:02 PDT
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