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'''PMFLib''' is a versatile toolkit for performing free energy calculations using various methods based on biased molecular dynamics (MD) simulations. Although PMFLib includes its own MD engine, it is primarily designed to interface with well-established and optimized external MD software. The reference MD engine is sander from the AMBER package. | '''PMFLib''' is a versatile toolkit for performing free energy calculations using various methods based on biased molecular dynamics (MD) simulations. Although PMFLib includes its own MD engine, it is primarily designed to interface with well-established and optimized external MD software. The reference MD engine is sander from the AMBER package. | ||
PMFLib is distributed as free software, and its source code—along with the integrated MD interface—is available for direct download. The compilation process is straightforward and is described | PMFLib is distributed as free software, and its source code—along with the integrated MD interface—is available for direct download. The compilation process is straightforward and is described in the [[Installation]] section. | ||
==Method Overview== | ==Method Overview== | ||