Organic semiconductors (OSCs), composed of π-conjugated molecules, polymers, or combinations thereof offer distinctive tunability of their electrical and optical properties and have garnered significant attention due to their diverse applications in electronics, photonics, and energy storage. Different from drug molecule design, the performance of OSCs can be optimized not only in the molecule level like altering the length or aromatic character of the π-conjugated pathways of the carbon framework, but also in the aggregation morphology level. For example, the molecular orientations are crucial to determine the out-coupling efficiency of OLED, and preventing the π-π aggregation can also increase the electron mobility of OPV. Over the past few decades, progress in computational approaches such as density function theory (DFT) and molecular dynamics (MD) has enabled the investigation of the electronic, redox, and optical properties at the molecule level and detecting the solidstate ordering or evaluating transport properties at the aggregation morphology level for OSCs. However, the bulk properties are only well studied through MD simulation in systems whose force field parameters are supported by existing force fields. As conjugated molecules or polymers consist of multiple heterocyclic or benzene rings, their chemical environment are significantly more complex than those of drug molecules or small organic molecules. Consequently, the force filed parameters for parts of conjugated molecules cannot be matched with existing parameter libraries such as GAFF and CGenFF. Furthermore, owing to the distinctive electron-deficient nature, Boron atoms are commonly introduced into organic conjugated molecules to enhance the electron transport and optical performance of OSCs. Unfortunately, force field parameters of Boron element are also not supported by GAFF or other popular force fields. As a compromise, constructing force field topologies for conjugated molecules typically employs topology builder tools like ACPYPE, LigParGen, Sobtop 39 and ATB. When encountering missing parameters, such as dihedral angles, manual parameter fitting becomes indispensable for completing the topology files, which requires significant efforts from domain experts. In addition, there is a necessity for costly QM calculations to fit RESP charges for the non-bonding terms in the topology files.