Python ljenergy示例

示例#1

文件： lj.py 项目： dimaslave/pele

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

示例#2

文件： lj.py 项目： 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

示例#3

文件： lj.py 项目： yangxi1209/pele

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