Class Amber94

source code

Instance Methods

[hide private]

__init__(self, atoms, parmtop=None, prmfile=None, dataDict={})

setMinimizeOptions(self, **kw)

setMdOptions(self, **kw)

setCallback(self, func, frequency)

freezeAtoms(self, atomIndices)

constrainAtoms(self, atomIndices, anchor)

minimize(self, drms=None, maxIter=None, dfpred=None)

md(self, maxStep, filename=None)

Method Details

[hide private]

init(self, atoms, parmtop=None, prmfile=None, dataDict={})
(Constructor)

source code

None

setMinimizeOptions(self, **kw)

source code

None

setMdOptions(self, **kw)

source code

None

setCallback(self, func, frequency)

source code

None

freezeAtoms(self, atomIndices)

source code

None

constrainAtoms(self, atomIndices, anchor)

source code

None

minimize(self, drms=None, maxIter=None, dfpred=None)

source code

None

md(self, maxStep, filename=None)

source code

None

Class Amber94

__init__(self, atoms, parmtop=None, prmfile=None, dataDict={}) (Constructor)

setMinimizeOptions(self, **kw)

setMdOptions(self, **kw)

setCallback(self, func, frequency)

freezeAtoms(self, atomIndices)

constrainAtoms(self, atomIndices, anchor)

minimize(self, drms=None, maxIter=None, dfpred=None)

md(self, maxStep, filename=None)

init(self, atoms, parmtop=None, prmfile=None, dataDict={})
(Constructor)