Python ljenergy_gradient Examples

Example #1

File: lj.py Project: dimaslave/pele

 def getEnergyGradient(self, coords):
     E, grad = ljf.ljenergy_gradient(
             coords, self.eps, self.sig, self.periodic, self.boxl)
     return E, grad 

Example #2

File: lj.py Project: wwwtyro/PyGMIN

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

Example #3

File: lj.py Project: yangxi1209/pele

 def getEnergyGradient(self, coords):
     E, grad = ljf.ljenergy_gradient(coords, self.eps, self.sig,
                                     self.periodic, self.boxl)
     return E, grad