Group Neighboring Heavy Atoms into CG Particles

1 Group Neighboring Heavy Atoms into CG Particles 

All-atom cross Coarse-grained cross All-atom T-shape Coarse-grained T-shape All-atom side-by-side Coarse-grained side-by-side Aii-atom end-to-end Coarse-grained end-to-end 

2 Derive Initial Parameters from Gas-Phase Calculations 

The electric multipole moments are derived from ab initio quantum mechanics calculation. First, the model chemical compound is used to represent a certain t3rpe of CG particle. The structure of this compound is taken from the Cambridge Structural Database (CSD) (Allen, 2002). From there, the derivation of EMP moments follows the procedure used to parameterize the AMOEBA force field (Ren etal., 2011). 

3 Validate and Adjust Parameters by Liquid-Phase Simulations 

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