Package schrodinger :: Package application :: Package desmond :: Module ff :: Class FFFLD

Class FFFLD

wrapper class for force field server Structure needs to be set first with setStructure(). Each of the methods return a dictionary of force field parameters keyed by atoms involved, i.e. atom, bond, angle ...

Instance Methods

[hide private]

__init__(self, ffld_version=14)

__del__(self)

setStructure(self, ct)
set the ct for force field

getAtoms(self)
return diction of (charge, mass, vdw type) keyed by atom number...

getBonds(self)
return bond stretch parameter dictionary keyed by tuples of two atoms, (i, j)...

getAngles(self)
return bond angle parameter dictionary keyed by tuples of three atoms, (i, j, k)...

getImptors(self)
return improper parameter dictionary keyed by tuples of four atoms, (i, j, k, l)...

getDihedrals(self)
return torsion parameter dictionary keyed by tuples of four atoms, (i, j, k, l)

get14Pairs(self)
return 1-4 parameter dictionary keyed by tuples of two atoms, (i, j)...

getExclusions(self)
return exclusion dictionary keyed by tuples of two atoms, (i, j) where i < j.

Method Details

[hide private]

getAtoms(self)


return diction of (charge, mass, vdw type) keyed by atom number
       starting from 1

getBonds(self)


return bond stretch parameter dictionary keyed by tuples of two atoms, (i, j)
       where i < j

getAngles(self)


return bond angle parameter dictionary keyed by tuples of three atoms, (i, j, k)
       where i < k and j is the center atom

getImptors(self)


return improper parameter dictionary keyed by tuples of four atoms, (i, j, k, l)
       where k is the center atom

get14Pairs(self)


return 1-4 parameter dictionary keyed by tuples of two atoms, (i, j)
       where i < j

getExclusions(self)


return exclusion dictionary keyed by tuples of two atoms, (i, j)
       where i < j.  The values are abitary numbers.