[gmx-users] Topology for alphaketoglutarate to use in Gromacs

[Quyen Vu]

Hi,
For consistent with AMBER FF, you should follow this tutorial:
http://ambermd.org/tutorials/basic/tutorial4b/index.html
This will guide you to derive parameter to use with Amber engine  but, you
can easily convert them to Gromacs by using Acpype:
https://github.com/alanwilter/acpype
I have already had parameters of AKG at pH=7 (with partial charged derived
from QM calculation,HF/6-31G* and RESP fit), drop me a message if you want
Best,

On Thu, May 30, 2019 at 10:31 AM Pandya, Akash <akash.pandya.15 at ucl.ac.uk>
wrote:

> Hi,
>
> Can anyone guide me in generating Amber FF parameters for
> alphaketoglutarate to use in Gromacs? e.g. a tutorial?
>
> Best wishes,
>
> Akash
>
>
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