I wanted to start the molecular dynamics simulation of a couple of ligands. Selecting a forcefield has been a difficult to do, for me. I was hoping to the ResearchGate community could help me.
Hello Mostafa,
I wouldn't say there is "a best" force field that goes with Gromacs, but I am working with the Gromos (54a7 or 54a8 FF) and can recommend it to you, as it is especially developed/parameterized for biomolecular systems.
Here are the corresponding publications, if you want to read about it, before considering/being sure to select it.
54a7: https://bit.ly/3Fy33sI
54a8: https://bit.ly/3srD5Su
For ligands that are not included as a building block you can use the automated topology builder: https://atb.uq.edu.au/ and download it directly in the Gromacs format.
Hope this already helped you!
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