[gmx-users] Amber force field for metal Surface

Kumari Shilpa kshilpasingh at gmail.com
Mon Jun 24 08:50:59 CEST 2019

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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