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, it may or may not be appropriate to
use Gromacs for this purpose, but it needs to be a judicious, carefully
researched choice.
Alex
On 6/24/2019 12:50 AM, Kumari Shilpa wrote:
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 anyone please suggest how to Proceed further? How to include
forcefield parameters for FE in the existing itp file for polymer?
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