cg_bond_calculator:计算从原子到CG映射轨迹的键相互作用 源码

cg_bond_calculator 从原子到CG的映射轨迹计算键合相互作用 import mdtraj as md import unyt as u from cg_bond_calculator . bond_calculator import BondCalculator traj = md . load ( "trajectory.dcd" , top = "topology.hoomdxml" ) calc = BondCalculator ( traj , T = 305 ) # Bond and angle parameters will be stored here: cal