[gmx-users] Reax force field

Justin Lemkul jalemkul at vt.edu
Mon May 6 13:08:23 CEST 2013

On 5/6/13 6:51 AM, Sathish Kumar wrote:
> hai
>           i would like to use Reax force field,can we use reax force field
> in gromacs and if any one please tell to me weather reax ff is useful for
> protein

It won't be easy to use Reax, if it's even possible.  You would have to make 
some serious code modifications, both in terms of energy calculations and 
topology interpretation.  The former could possibly be achieved with tabulated 
potentials, but the latter would certainly have to be coded.  Reax doesn't use 
traditional bonds, and the Gromacs topology format doesn't know how to deal with 
bond orders in lieu of actual bonds.



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


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