[gmx-users] Reax force field
jalemkul at vt.edu
Mon May 6 13:08:23 CEST 2013
On 5/6/13 6:51 AM, Sathish Kumar wrote:
> 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
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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