Restrained Dynamics: Difference between revisions
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=Introduction= | =Introduction= | ||
The RST module implemented in the PMFLib toolkit provides restrained molecular dynamics along selected collective variables (CVs). It can be used to apply individual restraints that keep one or more CVs close to their prescribed values, thereby allowing the system to sample selected regions of the configurational space more efficiently. RST restraints can also be coupled with managed paths, in which selected collective variables determine the position of the system along a predefined path. In addition to static restraints, the module supports driving along CVs or paths, making it suitable for generating initial configurations, exploring transitions, or preparing umbrella sampling simulations. Free energy profiles from restrained simulations can be reconstructed using the WHAM method with third-party software. | |||
=Documentation= | =Documentation= | ||
Latest revision as of 10:13, 21 June 2026
Navigation: Documentation / Methods / Restrained Dynamics
Introduction
The RST module implemented in the PMFLib toolkit provides restrained molecular dynamics along selected collective variables (CVs). It can be used to apply individual restraints that keep one or more CVs close to their prescribed values, thereby allowing the system to sample selected regions of the configurational space more efficiently. RST restraints can also be coupled with managed paths, in which selected collective variables determine the position of the system along a predefined path. In addition to static restraints, the module supports driving along CVs or paths, making it suitable for generating initial configurations, exploring transitions, or preparing umbrella sampling simulations. Free energy profiles from restrained simulations can be reconstructed using the WHAM method with third-party software.
Documentation