[gmx-users] Forcefields for proteins

Justin A. Lemkul jalemkul at vt.edu
Thu Jun 17 03:38:50 CEST 2010

Rabab Toubar wrote:
> I came across this paper for the ff G45a3 and it says that is good for
> aliphatics, so I was wondering if there is a forcefield that is recommended
> to be used in case of proteins simulations in water.

There is no substitute for reading the primary literature for each of the force 
fields out there, understanding their derivation, assumptions, and goals, and 
then deciding which one is best suited for your application.  You should also 
look for literature that discusses the limitations or errors that have been 
discovered over time.  The choice of force field is very important, so you 
definitely need to do some thorough homework.  You can probably make an argument 
for or against many of the popular force fields, so you have to be ready to 
defend your choice should a reviewer question it.


> Rabab Toubar


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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