All-atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents
收藏DataCite Commons2020-08-25 更新2024-07-28 收录
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https://figshare.com/articles/All-atom_Force_Field_for_Diketopyrrolopyrrole_Polymers_with_Conjugated_Substituents/12696398/2
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An all-atom force field was developed for a series of diketopyrrolopyrrole polymers with two aromatic pyridine substituents and one, two, or three conjugated thiophene units in the backbone.The data provides the GROMACS topology files for 50-mers of each structure, with 2-hexyldecyl side chains.<br><br>Note: Parameters for improper dihedrals formed at the junction between two successive monomers were missing in the initial files and have been added in version 2.
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figshare
创建时间：
2020-08-05
