[gmx-users] generating Topology file of Metal Oxide
jalemkul at vt.edu
Wed Feb 28 14:04:34 CET 2018
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 A. Lemkul, Ph.D.
Virginia Tech Department of Biochemistry
303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061
jalemkul at vt.edu | (540) 231-3129
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