Update restraint settings (force constant and min/max distance)

[hannahbaumann]

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[hannahbaumann]

@IAlibay I changed this is in the restraints settings, or should I first change and test this on the protocol level?

[hannahbaumann]

This PR is changing the default force constant in the Boresch settings to what has been used in the work by Wu et al (1 kcal/mol/Ų for the distance and 80 kcal/mol/rad² for the angle and dihedral angle restraints).

[IAlibay]

@IAlibay I changed this is in the restraints settings, or should I first change and test this on the protocol level?

At the restraint settings level sounds good to me. SepTop and ABFE should behave the same way on a "single molecule" level.

[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 93.01%. Comparing base (023efeb) to head (9d70129).
⚠️ Report is 93 commits behind head on main.

Additional details and impacted files

@@           Coverage Diff           @@
##             main    #1463   +/-   ##
=======================================
  Coverage   93.01%   93.01%           
=======================================
  Files         165      165           
  Lines       12476    12476           
=======================================
  Hits        11605    11605           
  Misses        871      871           

Flag	Coverage Δ
fast-tests	93.01% <100.00%> (ø)

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[github-actions]

No API break detected ✅