Create tests using NIST Standard Reference Simulation Calculations

[g-bauer]

We should build tests for the systems/states for the NIST Simulation Benchmarks.

These tests should include evaluations of single configurations

• LJ reference calculations for system energy and virial
  • Truncated without tail corrections.
  • Truncated with tail corrections (needs implementation of corrections).
  • Linear force shift (needs implementation of LFS). (Implement Linear force-shift for pair potential #55)
• Ewald-Summation for SPC/E water

as well as simulation runs in different ensembles and potentials:

• LJ
• Alkanes (TraPPE)
• SPC/TIP4P Water

EDIT: (@Luthaf) Added links

[Luthaf]

SPC/TIP4P Water

These can only be done using Monte-Carlo simulations for now, because there is no code for rigid molecules in the MD part.