TEXT

box_OMA_v3.gro (269.58 kB)

TEXT

box_PCYM_v3.gro (269.58 kB)

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CG_O-IDTBR.gro (1.9 kB)

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CG_P3HT_48mer.gro (12.71 kB)

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CG_PffBT4T-2OD_12mer.gro (27.63 kB)

.ITP

CG_O-IDTBR_v1.6.itp (10.37 kB)

.ITP

CG_P3HT_48mer_v3.5.itp (35.67 kB)

.ITP

CG_PffBT4T-2OD_12mer_v3.5.itp (41.7 kB)

.ITP

OMA.itp (0.9 kB)

.ITP

PCYM.itp (0.91 kB)

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10 files

Coarse-grained MARTINI force fields

dataset

posted on 2021-01-19, 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.