Coarse-grained MARTINI force fields
datasetposted on 19.01.2021, 06:52 authored by Anders Skovbo Gertsen
Models for the P3HT and PffBT4T-2OD polymer donors and the O-IDTBR small-molecule acceptor for organic solar cells based on the coarse-grained MARTINI force field. Includes stand-alone force field files (.itp) and structure files (.gro) for the GROMACS molecular dynamics software. These are part of the collection found at https://doi.org/10.11583/DTU.c.5254236.