Automated Parametrization of the Coarse-Grained Martini Force Field for Small Organic Molecules
J. Chem. Theory Comput. 11 (2015)
The present work aims at automating the mapping and parametrization of common small organic molecules for Martini, and demonstrates the feasibility of an automated parammetrization scheme forMartini and provides prospects for high-throughput simulation methodologies.
@article{Bereau_2015, title={Automated Parametrization of the Coarse-Grained Martini Force Field for Small Organic Molecules}, volume={11}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.5b00056}, DOI={10.1021/acs.jctc.5b00056}, number={6}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Bereau, Tristan and Kremer, Kurt}, year={2015}, month=may, pages={2783–2791} }
