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2EH-IDTBT_12mer.gro (107.74 kB)

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2EH-IDTBT_12mer.itp (494.85 kB)

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C16-IDTBT_12mer.gro (185.37 kB)

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C16-IDTBT_12mer.itp (835.4 kB)

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ffbonded_IDTBT.itp (12.94 kB)

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5 files

Atomistic IDTBT force fields

dataset

posted on 2021-01-19, 06:52 authored by Anders Skovbo Gertsen

Models for the C16-IDTBT and 2EH-IDTBT polymers for organic solar cells and organic transistors based on the OPLS-AA force field. Includes 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.