[gmx-users] UV radiation

David van der Spoel spoel at xray.bmc.uu.se
Wed Feb 22 14:54:33 CET 2017

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

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