Cmap free energy

Vytautas Gapsysrequested to merge
vgapsys/gromacs:cmap_free_energy into main

Enable cmap perturbation for free energy calculations.

Changes:

  • cmap definition in force field. Add a unique identifier for each cmap
  • use this identifier to set states A and B in the topology files
  • state B for cmap is activated
  • energy, force and dvdl calculations
  • unit tests
Edited by Vytautas Gapsys

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