コード例 #1
0
 def GetAnalyticGradient(self):
     """Calculate analytic (float**) gradient [kcal/(mol*A)] of energy."""
     gradient.GetGBonds(self)
     gradient.GetGAngles(self)
     gradient.GetGTorsions(self)
     gradient.GetGOutofplanes(self)
     gradient.GetGNonbonded(self)
     gradient.GetGBound(self)
     gradient.GetGTotals(self)
コード例 #2
0
 def GetAnalyticGradient(self):
     """Calculate analytic (float**) gradient [kcal/(mol*A)] of energy."""
     gradient.GetGBonds(self.g_bonds, self.bonds, self.atoms)
     gradient.GetGAngles(self.g_angles, self.angles, self.atoms,
                         self.bond_graph)
     gradient.GetGTorsions(self.g_torsions, self.torsions, self.atoms,
                           self.bond_graph)
     gradient.GetGOutofplanes(self.g_outofplanes, self.outofplanes,
                              self.atoms, self.bond_graph)