espressopp.interaction.CoulombTruncated¶
\[U = k\frac{q_iq_j}{d_{ij}}\]
where \(k\) is the user-supplied prefactor, \(q_i\) is the charge of particle i, and \(d_{ij}\) is interparticle distance
In this interaction potential, a different charge can be associated with each particle. For a truncated Coulomb interaction potential where only one \(q_iq_j\) value is specified for all interactions, see CoulombTruncatedUniqueCharge.
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espressopppp.interaction.
CoulombTruncated
(prefactor, cutoff)¶ Parameters: - prefactor (real) – (default: 1.0) user-supplied prefactor k
- cutoff (real) – (default: infinity) user-supplied interaction cutoff
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espressopppp.interaction.
VerletListCoulombTruncated
(vl)¶ Parameters: vl (espressopp.VerletList) – verlet list object defined earlier in python script
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espressopppp.interaction.VerletListCoulombTruncated.
getPotential
(type1, type2)¶ Parameters: - type1 (integer) – type of first atom in pair
- type2 (integer) – type of second atom in pair
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espressopppp.interaction.VerletListCoulombTruncated.
setPotential
(type1, type2, potential)¶ Parameters: - type1 (integer) – type of first atom in pair
- type2 (integer) – type of second atom in pair
- potential (CoulombTruncated potential) – potential object defined earlier in python script
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espressopppp.interaction.
FixedPairListTypesCoulombTruncated
(system, vl)¶ Parameters: - system (espressopp.System) – system object defined earlier in the python script
- vl (espressopp.FixedPairList) – fixedpairlist object defined earlier in the python script
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espressopppp.interaction.FixedPairListTypesCoulombTruncated.
setPotential
(potential)¶ Parameters: - type1 (integer) – type of first atom in pair
- type2 (integer) – type of second atom in pair
- potential (CoulombTruncated potential) – potential object defined earlier in python script
#Example:
>>> pref = 138.935485
>>> rc = 1.2
>>> fixedpairlist = espresso.FixedPairList(system.storage)
>>> fixedpairlist.addBonds([(1,2),(2,3)])
>>> pot = espressopp.interaction.CoulombTruncated(prefactor=pref, cutoff=rc)
>>> interaction=espressopp.interaction.FixedPairListTypesCoulombTruncated(system,fixedpairlist)
>>> interaction.setPotential(type1=0, type2=1, potential=pot)
>>> system.addInteraction(interaction)
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class
espressopp.interaction.CoulombTruncated.
CoulombTruncated
¶ The CoulombTruncated potential.