[gmx-users] Amber force field for metal Surface

Alex nedomacho at gmail.com
Mon Jun 24 08:59:04 CEST 2019

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.


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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