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What is the difference between a coarse grained, united atom and all atom force field? Why...

What is the difference between a coarse grained, united atom and all atom force field?

Why does the system need to be periodic for particle mesh ewald? What are the pros and cons to periodic boundary conditions?

In addition to the forcefield, what other information is needed to determine the potential energy of a given molecule.

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Answer #1

Question 1.

There are three types of force fields:

i) all-atom parameters provided for every single atom within the system.

ii) united atom parameters provided for all atoms except non-polar hydrogens.

iii) coarse-grained an abstract representation of molecules by grouping several atoms into "super-atoms".

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