[MMTK] force field modules
zollars at caltech.edu
Thu Jun 10 23:56:31 CEST 2004
I am trying to build a new force field using MMTK. I have been using
AmberForceField and LennardJonesFF as rough guides to implementation.
There are some things I don't understand:
1. An energy() call to an InfiniteUniverse with an AmberLJForceField
instance will fail with AttributeError: ForceFieldData instance has no
attribute 'atom_type'. As far as I can tell this is because
NonBondedInteractions.LJForceField.evaluatorTerms has never set this
attribute of "global_data". With the
MMForceField.MMNonbondedForceField.evaluatorTerms method, this attribute
is set by the collectAtomTypesAndIndices method. But LJForceField never
calls a similar method. What has to be done to make this work?
2. Why is the NonBondedForceField.ready() method in the
NonBondedInteractions module set to return 'bonded'? If this class is
to be used without a bonded force field should this be set to return '1'?
I have a feeling these are both inheritance related, but I would
appreciate some insight.
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