def createEspressoInteraction(self, system, fpl): spline = 3 fg = "table_a" + str(self.parameters["tablenr"]) + ".xvg" fe = fg.split(".")[0] + ".tab" # name of espresso file gromacs.convertTable(fg, fe) potTab = espresso.interaction.TabulatedAngular(itype=spline, filename=fe) interb = espresso.interaction.FixedTripleListTabulatedAngular(system, fpl, potTab) return interb
def createEspressoInteraction(self, system, fpl): spline = 3 fg = "table_d"+str(self.parameters['tablenr'])+".xvg" fe = fg.split(".")[0]+".tab" # name of espressopp file gromacs.convertTable(fg, fe) potTab = espressopp.interaction.TabulatedDihedral(itype=spline, filename=fe) interb = espressopp.interaction.FixedQuadrupleListTabulatedDihedral(system, fpl, potTab) return interb
def createEspressoInteraction(self, system, fpl): spline = 3 fg = "table_d"+str(self.parameters['tablenr'])+".xvg" fe = fg.split(".")[0]+".tab" # name of espressopp file gromacs.convertTable(fg, fe) potTab = espressopp.interaction.TabulatedDihedral(itype=spline, filename=fe) interb = espressopp.interaction.FixedQuadrupleListTabulatedDihedral(system, fpl, potTab) return interb