[gmx-users] Best force Field for Protein

[Justin Lemkul]

On 11/18/18 10:46 AM, Edjan Silva wrote:
> Dear Gromacs users, I will perform a simulation of a protein with explicit
> solvent to verify structural changes in temperatures of 300 k and 310 k.

I doubt any force field will give you any meaningful differences at such 
a small temperature interval.

> Given the various force fields available on the gromacs platform, which one
> would be most appropriate for my experiment?

There's no real way to know. Different force fields do well at different 
things. Simulating "a protein" can mean a lot of different things. Are 
you simulating a well-folded protein with a stable tertiary structure? 
If so, just about any modern force field will perform equivalently. Are 
you trying to fold a protein or simulate something intrinsically 
disordered? Then there are force fields that do better than others, but 
the choice must be yours based on a thorough review of available 
literature; it's not something that strangers on an Internet forum can 
conclude for you :)

-Justin

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Justin A. Lemkul, Ph.D.
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