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