| | |
- analyze(potList)
- perform analysis of CCRPot terms and return nicely formatted summary
- calc_prefac(a1, a2, a3, a4, tauC)
- Calculate the CCR prefactor based on atom names and the specified tauc.
FIX: need to specify units.
- create_CCRPot(name, file=0, tauc=None, prefactor=None, sim=None, restraints='')
- create an ccrPot.CCRPot term with given name. The CCR prefactor
can be manually specified, or automatically calculated is tauc is
specified.
If the file argument is specified, restraints are read from the given
filename.
sim is an optional Simulation argument- the current default is used if
it is not specified.
|