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dmorse / simpatico

Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
GNU General Public License v3.0
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Addition of VanHove in ddMd and modifications in ddMd/diagnostics #18

Closed medapuram closed 10 years ago

medapuram commented 10 years ago
  1. VanHove analyzer added in ddMd/analyzers
  2. Potential energy in OutputEnergy now includes external energy if INTER_EXTERNAL is on
  3. StructureFactor and StructureFactorGrid in ddMd/analyzers now output data at regular intervals through the simulation run
  4. Addition of INTER_EXTERNAL methods- computeExternalEnergy() and externalEnergy() in ddMd/Simulation.cpp
  5. loadParameters() and saveParameters() methods added to ddMd/potential/external/ExternalPotentialImpl.h
  6. Similar changes in inter/extenal/PeriodicExternal.h