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

Quyen Vu vuqv.phys at gmail.com
Fri May 31 12:52:36 CEST 2019

For consistent with AMBER FF, you should follow this tutorial:
This will guide you to derive parameter to use with Amber engine  but, you
can easily convert them to Gromacs by using 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

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

> 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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