The suggestion is to proceed with reading literature even if acpype
succeeds in generating some sort of a topology. In general, interactions
with a metal surface cannot be adequately modeled with
biomolecular-style forcefields using fixed partial charges + LJ.
Depending on what the end goal is,
I am calculating interaction energy between a polymer molecule (75 atoms)
and an iron surface. For polymer I generated an itp file (based on Amber
force field) using acpype. But acpype is able to generate the itp File only
for polymer, once I incorporate iron in the xyz file, it doesn't work.
Could
