[gmx-users] Generating parameters of Alpha-Ketoglutarate for AMBER FF
vuqv.phys at gmail.com
Tue Feb 26 15:03:02 CET 2019
usually, I use acpype to generate parameters for AKG and using Gaussian to
calculate partial charges
On Tue, Feb 26, 2019 at 2:33 PM Pandya, Akash <akash.pandya.15 at ucl.ac.uk>
> Hi all,
> I am simulating my protein with Alpha-Ketoglutarate and I have been
> searching literature on ways to parameterise the molecule for the AMBER FF.
> I'm not having any luck and was wondering if anyone has or knows how to
> parameterise Alpha-Ketoglutarate? The chemical formula is C5H4O5-2.
> Any guidance will be much appreciated.
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