For large-systems we have relatively large number of force-fields:
CHARMM, Amber, PFROSST, OPLS, GROMOS , ECEPP, YETI and many others.
I want to know what is the main difference between these types of force-fields and what criteria should I use to choose that type of force-field for optimization or simulation ?
For simulation and geometrical optimisation of biomolecules always try AMBER. For instance, AMBER14SB for proteins, OL15 combination or bsc1 for DNA/RNA, ....
CHARMM is also good.
Choose one of the force fields that is compatible with your system and, ideally, such that describes your system completely so that you don't need to add any force field parameters. Make sure your partial atomic charges are derived as recommended for the chosen force field. Use the same force field for all your systems in one study; when you compare different systems treated with the same force field, force field errors/imperfections will cancel out.
I agree with Klvana.
The primary goal of applying any of the force field is to describe your chemical system using its atomic vocabulary. Every force field is good at its place but it depends on your system.
While choosing a particular force-field, the thing which you need to look is its atom types, chemical description and their associated restrains so that it can completely describe the chemical interactions and their geometrical features. Also, pay great attention to the partial charges while applying and choosing the force field.
I would rather suggest you to compute the charges and other restrains via Quantum mechanical calculations and add the defnitions in the force field parameter files prior to the dynamics. This will help you to cancel out the error associated with the force fields.
hope it helps
regards
athar
you should check the other works about the problem that you are dealing with.
give a look at this: https://www.quora.com/In-Molecular-Dynamics-why-there-are-different-force-fields-AMBER-CHARMM-GROMOS-etc/answer/Robin-Corey?share=b10544e3&srid=vr3Y
https://www.researchgate.net/post/How_to_choose_force_fields_for_molecular_dynamics_simulation
For simulation and geometrical optimisation of biomolecules always try AMBER. For instance, AMBER14SB for proteins, OL15 combination or bsc1 for DNA/RNA, ....
CHARMM is also good.
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