ИСТИНА

Despite the advances in computational techniques and computing resources, the atomistic simulations are still limited in terms of attainable simulation time (up to 1-100 μs) and system size (up to millions of atoms). Various coarse-grained models provide a valuable alternative to the fully atomic simulations but they largely rely upon the rigorous parametrization procedure. The latter is required to obtain a set of coarse-grained force field parameters adequately reproducing the behavior of the original full-atom system. Here, we report an automated pipeline designed for the parametrization of coarse-grained models of small organic compounds and polymers. While it is tailored to the MARTINI coarse-graining framework, it can also be applied to other force fields following a similar coarse-graining strategy