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
system...
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 –〈
GE
⎜
EM
〉
*Departamento de Química – CFM*
*Universidade Federal de Santa Catarina – Brasil*
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Received on Fri Jul 06 2018 - 11:30:02 PDT
