[gmx-users] UV radiation

[David van der Spoel]

On 22/02/17 13:15, Sameer Edirisinghe wrote:
> Dear Users,
>
> I need to simulate my polymer system under UV radiation ( or photons) as i
> want to study the UV behavior of the polymer system. Can anyone please
> suggest me a method to do that with gromacs.
>
>
> Regards
> Bhagya Karunarathna
>
That is basically an electric field that can be modelled in gromacs, 
check this paper: http://dx.doi.org/10.1002/anie.200703987

However the damaging effects of UV radiation are probably not easy to 
model with classical simulations and you may be better off with some 
kind of DFT.

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se