Specific topologies

Topologies for the cofactors associated with the Photosystem II. The ZIP-archives contain CG Martini topologies as well as united atom Gromos topologies for: Plastoquinone, Plastoquinol, Ubiquinone, Ubiquinol, Beta-carotene*, Heme b, Chlorophyll A and Pheophytin. Details on the parameterization and behavior of the topologies can be found in:

Atomistic and Coarse Grain Topologies for the Cofactors Associated with the PhotoSystem II Core Complex; Djurre H. de Jong, Nicoletta Liguori, Tom van den Berg, Clement Arnarez, Xavier Periole, and Siewert J. Marrink, J. Phys. Chem. B, 2015, 119 (25), pp 7791–7803 (10.1021/acs.jpcb.5b00809).

*The file describing the tabulated angle of Betacarotene does not have the right format. Although it does  produce the right distribution, the dynamics are off. The tabulated potential and the ITP file below do have the right format, produce the right distribution and give better dynamics as compared to the atomistic simulations. Thanks to Floris van Eerden for pointing this out and providing us with the correct files.

BCR_correct.zip