GROMACS version:2020.1-1
GROMACS modification: Yes/No
Here post your question How to connect force fields in GROMACS
Dear GROMACS community!
I am a complete beginner in working with GROMACS. I understood the general principles of operation from youtube tutorials and gromacs manual. However, right now I don’t understand how I can prepare the force field for my system.
I say “prepare” and it’s not a mistake.
I am assuming to do MD for the hydroxyapatite-protein system. The literature indicates that multiple force fields are coupled. And I don’t understand how to do it correctly. For example, the paper Effects of Substitution Ratios of Zinc-Substituted Hydroxyapatite on Adsorption and Desorption Behaviors of Bone Morphogenetic Protein-2 adds an INTERFACE field to the OPLS-AA force field:
“Thus, the exact parameters of the HAP force field from the INTERFACE force field were integrated into the OPLS-AA force field in this work to solve the interaction between Zn-HAP and the BMP-2 molecule.”
Could you please tell me how to do this?