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
  • [x] Truncated without tail corrections.
  • [x] Truncated with tail corrections (needs implementation of corrections).
  • [ ] Linear force shift (needs implementation of LFS). (#55)
• [x] 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.