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mapp.mdΒΆ

Molecular Dynamics (MD) module

Classes

atoms container class
export
export_cfg export atomeye
min_cg([e_tol]) CG minimization algorithm
min_lbfgs([m]) L-BFGS minimization algorithm
muvt(mu,T,dt,gas_element,seed) \mu VT ensemble
nst(S,T,dt) N\mathbf{S}T ensemble
nvt(T,dt) NVT ensemble