October 29, 2018 | Alessandro Laio and Michele Parrinello
The paper introduces a novel method for exploring the multidimensional free energy surfaces (FES) of complex many-body systems using coarse-grained non-Markovian dynamics in the space defined by a few collective coordinates. The method combines coarse-grained dynamics on the FES with adaptive bias potential methods, allowing the system to escape from local minima and providing an accurate determination of the FES. The authors demonstrate the effectiveness of this approach in two applications: the dissociation of a NaCl molecule in water and the conformational changes of a dialanine in solution. The method is shown to be efficient and accurate, with the ability to provide qualitative information on the FES in a short time. The discussion highlights the advantages of the method, including its parallelizability, robustness to force errors, and the ability to handle high-dimensional problems.The paper introduces a novel method for exploring the multidimensional free energy surfaces (FES) of complex many-body systems using coarse-grained non-Markovian dynamics in the space defined by a few collective coordinates. The method combines coarse-grained dynamics on the FES with adaptive bias potential methods, allowing the system to escape from local minima and providing an accurate determination of the FES. The authors demonstrate the effectiveness of this approach in two applications: the dissociation of a NaCl molecule in water and the conformational changes of a dialanine in solution. The method is shown to be efficient and accurate, with the ability to provide qualitative information on the FES in a short time. The discussion highlights the advantages of the method, including its parallelizability, robustness to force errors, and the ability to handle high-dimensional problems.