[gmx-users] Reax force field
sathishk238 at gmail.com
Mon May 6 13:38:07 CEST 2013
Thank you sir
On Mon, May 6, 2013 at 4:38 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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