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NIH: National Institute of Diabetes and Digestive and Kidney Diseases NIH: National Institute of Diabetes and Digestive and Kidney Diseases
bit Xplor-NIH VMD-XPLOR
Pydoc: module pot
 
pot
index


 
Pot, a generic energy term.
 
All Xplor-NIH energy terms derive from this object. It contains the following
member functions:
 
  instanceName() - name given to the energy term when it is created.
  potName()      - the type of energy term
 
  calcEnergy()                 - calculate energy, returns the energy value.
  calcEnergyAndDerivs(derivs)  - calculate energy, derivatives, 
                                 returns the energy value.
 
  scale()         - energy scale factor
  setScale(val)   - set this value.
 
  numRestraints()  - return the number of restraints defined for this term.
                     Returns -1 if no reasonable value can be assigend.
  violations()     - return number of violated restraints. Returns -1 if no
                     reasonable value can be assigend.
  rms()            - return root mean square deviation for this term. Returns -1
                     if no reasonable value can be assigend.
 
  threshold()       - threshold deviation above which a restraint is considered
                      violated.
  setThreshold(val) - set this value.

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