What are the Challenges and Limitations of Enhanced Sampling Techniques?
While enhanced sampling techniques offer significant advantages, they also come with challenges and limitations, including:
- Choice of Collective Variables: Selecting appropriate CVs that accurately represent the reaction coordinate is crucial for the effectiveness of the technique. - Computational Cost: Enhanced sampling methods can be computationally expensive, requiring significant resources for complex systems. - Bias Potential Convergence: Ensuring the bias potential converges to the true free energy surface can be challenging and requires careful tuning of parameters.
