Python ljenergy Examples

Example #1

File: lj.py Project: dimaslave/pele

 def getEnergy(self, coords):
     E = ljf.ljenergy(
             coords, self.eps, self.sig, self.periodic, self.boxl)
     return E

Example #2

File: lj.py Project: wwwtyro/PyGMIN

 def getEnergy(self, coords):
     natoms = len(coords) / 3
     E = ljf.ljenergy(
             coords, self.eps, self.sig, self.periodic, self.boxl, [natoms])
     return E

Example #3

File: lj.py Project: yangxi1209/pele

 def getEnergy(self, coords):
     E = ljf.ljenergy(coords, self.eps, self.sig, self.periodic, self.boxl)
     return E