[gmx-users] Query

[sai manohar]

You cannot generate the desired parameters (.itp) for metals in the ATB
server. In fact even CGenFF or RED server are also not useful for metals.
However, if you have access to any DFT modeling in house to perform QM
calculations using Gaussian etc., you can generate/build your own force
field for these particular kind of molecules.

Hope that's helpful.

On Tue, Feb 11, 2020, 18:23 Neha Tiwari <nt2614888 at gmail.com> wrote:

> Dear Gromacs Experts,
> I want to parametrize Ferric citrate and have already performed DFT
> calculations using different basis sets, but I am unable to upload the
> refined molecule on, ATB so that I can get its topology files to proceed
> further.
> Please help.
>
> Thanks in advance.
> Neha.
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