Source code for molsysmt.molecular_dynamics.run_NVT_equilibration

# =======================
# Potential Energy
# =======================

#from .utils.engines import digest_engines as _digest_engines
#from .utils.forcefields import switcher as _digest_forcefields

"""
Potential Energy
================

Methods related with the potential energy of the system.
From energy minimization to potential energy contribution of specific set of atoms or interactions.
"""



def run_NVT_equilibration (item, protocol=0, forcefield=['AMBER99SB-ILDN','TIP3P'],
                       contraint_HBonds=True, engine='OpenMM', verbose=True, *kwargs):
    """
    To be written soon...
    """

    raise NotImplementedError