[gmx-users] Best force Field for Protein

Justin Lemkul jalemkul at vt.edu
Tue Nov 20 00:46:49 CET 2018

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 A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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