Previous topic

mapp4py

Next topic

mapp4py.dmd

mapp4py.mdΒΆ

Molecular Dynamics (MD) module

Classes

atoms

container class

export

Methods

export_cfg

export atomeye

min_cg([e_tol])

CG minimization algorithm

min_cg_new([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