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Interpolated PMFs link minima on the Free Energy Hypersurface via interpolation between structures. Iterative examples can be calculated between minima and maxima to smooth the scan. Code written to complement existing fDynamo library.

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interpolated_pmf

Code package for interpolated PMFs to run with the fDynamo package.

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Interpolated PMFs link minima on the Free Energy Hypersurface via interpolation between structures. Iterative examples can be calculated between minima and maxima to smooth the scan. Code written to complement existing fDynamo library.

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simulation computational-chemistry qm-mm

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