[gmx-users] generating Topology file of Metal Oxide

[Justin Lemkul]

On 2/28/18 7:14 AM, Kanwal Gill wrote:
> Respected sir/ madam,
>
> I start MD silmulations with metal oxides but failed to generate its
> topology file. i also checked with diferent softwares like PRODRG or ATB,
> but do not get the topology file. please suggest me the solution.

GROMACS probably isn't the best software for such systems (you could 
make it work, but it would be pretty painful), and the built-in 
biomolecular force fields were definitely not designed to handle metal 
oxides, so it's no surprise that programs that generate GROMOS 
topologies would have failed.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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