Expanded Functionality and Portability for the Colvars Library.

ABSTRACT: Colvars is an open-source C++ library that provides a modular toolkit for collective-variable-based molecular simulations. It allows practitioners to easily create and implement descriptors that best fit a process of interest and to apply a wide range of biasing algorithms in collective variable space. This paper reviews several features and improvements to Colvars that were added since its original introduction. Special attention is given to contributions that significantly expanded the capabilities of this software or its distribution with major MD simulation packages. Collective variables can now be optimized either manually or by machine-learning methods, and the space of descriptors can be explored interactively using the graphical interface included in VMD. Beyond the spatial coordin

SUBMITTER: Fiorin G 

PROVIDER: S-EPMC11572706 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature