FRESEAN metadynamics with weighted DCCM analysis

This release "officially" introduces a weighted DCCM analysis in our multi-stage enhanced sampling protocol, which is described in Ref. [6] below:

1. equilibrium simulation (typically 10's of ns)
2. coarse-grained representation of all-atom trajectory [1,3]
3. FREquency-SElective ANharmonic (FRESEAN) mode analysis [1,3]
4. well-tempered metadynamics simulations with zero-frequency collective modes as CVs [2,5]
5. weighted DCCM analysis of biased trajectories [6]
6. identification of collectively moving domains
7. weighted projection of biased trajectories on distances between anti-correlated domains

References:
[6] S. Mondal, M. A. Sauer, M. Heyden, From Enhanced Sampling to Human-Readable Representations of Protein Dynamics, DOI:10.48550/arXiv.2605.03394 (2026).
[5] M. A. Sauer, S. Mondal, B. Neff, S. Maiti, M. Heyden, Fast Sampling of Protein Conformational Dynamics, Science Advances 12, eaea4617 (2026).
[4] B. Neff, M. Heyden, Protein-Water Energy Transfer via Anharmonic Low-Frequency Vibrations, DOI:10.48550/arXiv.2601.02699 (2026).
[3] M. A. Sauer, S. Mondal, M. Cano, M. Heyden, High-Throughput Computation of Anharmonic Low-Frequency Protein Vibrations, J. Phys. Chem. B 129, 10739–10751 (2025).
[2] S. Mondal, M. A. Sauer, M. Heyden, Exploring Conformational Landscapes Along Anharmonic Low-Frequency Vibrations, J. Phys. Chem. B 128, 7112-7120 (2024).
[1] M. A. Sauer, M.Heyden, Frequency-Selective Anharmonic Mode Analysis of Thermally Excited Vibrations in Proteins, J. Chem. Theory Comput. 19, 5481-5490 (2023).