All-atom Force Field for Diketopyrrolopyrrole Polymers with Conjugated Substituents
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资源简介：
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. 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.
创建时间：
2020-07-23
