The robust mapping between different levels of modeling (quantum, molecular, coarse-grained, mesoscopic, macroscopic) is instrumental in an industrial environment.
Since the founding of CULGI, we have been inventing methods for all kinds of mapping. These methods range from quantum to molecule and back. But also from molecule to coarse-grained and back, from coarse-grained to mesoscopic, and so forth. In a typical project, we first use Automated Fragmentation and Parameterization to identify groups and parameters based on a quantum and molecular model. This is mapping quantum to molecular and to coarse-grained. Then the coarse-grained models are used to build a 3D system. The coarse-grained system could then be mapped back to a molecular force field. It can also be mapped back further coarse-grained to mesoscopic, or used as is.
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