All-atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents

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.本研究为一系列二酮吡咯并吡咯（diketopyrrolopyrrole）聚合物开发了全原子力场（all-atom force field），该类聚合物的主链带有两个芳香吡啶取代基，且包含1个、2个或3个共轭噻吩单元。 本数据集提供了每种带有2-己基癸基侧链的50聚体结构的GROMACS拓扑文件。 注意：初始文件中缺失了相邻单体连接位点处形成的非正常二面角（improper dihedral）参数，该参数已在版本2中补充完成。