From: André Farias de Moura (moura_at_ufscar.br)
Date: Tue Nov 03 2015 - 12:57:34 CST
I have published a few papers on the homologous system sodium octanoate,
using the OPLS-AA force field for the octanoate and the Åqvist parameters
for sodium (OPLS-AA for sodium renders the ionic pairs too stable):
(1) Langmuir, 2015, 31 (40), pp 10995–11004 (DOI:
10.1021/acs.langmuir.5b02904)
(2) J. Phys. Chem. B, 2013, 117 (24), pp 7324–7334 (DOI: 10.1021/jp312840y)
(3) J. Phys. Chem. B, 2011, 115 (49), pp 14582–14590 (DOI:
10.1021/jp206657m)
(4) Chemical Physics Letters Volume 411, Issues 4–6, 15 August 2005, Pages
474–478
I hope it helps
best
Andre
On Tue, Nov 3, 2015 at 3:21 PM, Sadegh Faramarzi Ganjabad <
safaramarziganjabad_at_mix.wvu.edu> wrote:
> Hello
>
> Does anybody know what's the best way to generate topology and parameter
> files for sodium dodecanoate? I can use dodecyl group of another
> surfactant, but I'm not sure about COONa headgroup.
>
> Thanks
> Sadegh
>
-- _____________ Prof. Dr. André Farias de Moura Department of Chemistry Federal University of São Carlos São Carlos - Brazil phone: +55-16-3351-8090
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