本文整理汇总了Python中simtk.openmm.CustomGBForce.__init__方法的典型用法代码示例。如果您正苦于以下问题：Python CustomGBForce.__init__方法的具体用法？Python CustomGBForce.__init__怎么用？Python CustomGBForce.__init__使用的例子？那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在类simtk.openmm.CustomGBForce的用法示例。
在下文中一共展示了CustomGBForce.__init__方法的2个代码示例，这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞，您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: __init__
# 需要导入模块: from simtk.openmm import CustomGBForce [as 别名]
# 或者: from simtk.openmm.CustomGBForce import __init__ [as 别名]
def __init__(self, solventDielectric=78.5, soluteDielectric=1, SA=None,
cutoff=None, kappa=0.0):
CustomGBForce.__init__(self)
self.addPerParticleParameter("q")
self.addPerParticleParameter("or") # Offset radius
self.addPerParticleParameter("sr") # Scaled offset radius
self.addPerParticleParameter("alpha")
self.addPerParticleParameter("beta")
self.addPerParticleParameter("gamma")
self.addTabulatedFunction("getd0", Continuous2DFunction(21, 21, d0, 0.1, 0.2, 0.1, 0.2))
self.addTabulatedFunction("getm0", Continuous2DFunction(21, 21, m0, 0.1, 0.2, 0.1, 0.2))
self.addComputedValue("I", "Ivdw+neckScale*Ineck;"
"Ineck=step(radius1+radius2+neckCut-r)*getm0(radius1,radius2)/(1+100*(r-getd0(radius1,radius2))^2+0.3*1000000*(r-getd0(radius1,radius2))^6);"
"Ivdw=step(r+sr2-or1)*0.5*(1/L-1/U+0.25*(r-sr2^2/r)*(1/(U^2)-1/(L^2))+0.5*log(L/U)/r);"
"U=r+sr2;"
"L=max(or1, D);"
"D=abs(r-sr2);"
"radius1=or1+offset; radius2=or2+offset;"
"neckScale=0.826836; neckCut=0.68; offset=0.0195141", CustomGBForce.ParticlePairNoExclusions)
self.addComputedValue("B", "1/(1/or-tanh(alpha*psi-beta*psi^2+gamma*psi^3)/radius);"
"psi=I*or; radius=or+offset; offset=0.0195141", CustomGBForce.SingleParticle)
_createEnergyTerms(self, solventDielectric, soluteDielectric, SA, cutoff, kappa, 0.0195141)示例2: __init__
# 需要导入模块: from simtk.openmm import CustomGBForce [as 别名]
# 或者: from simtk.openmm.CustomGBForce import __init__ [as 别名]
def __init__(self):
CustomGBForce.__init__(self)
self.parameters = []