All functions |
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Hills from 30 ns metadynamics of AceAlaNme in water with three collective variable |
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Calculate free energy profile for minima3d object |
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Calculate 3D free energy surface by Bias Sum algorithm |
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Calculate 3D free energy surface by conventional algorithm |
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Find free energy minima in the fes3d object |
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Calculate free energy at given point in the CV space |
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Print first n lines of hillsfile3d |
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Calculate maximum of 3D free energy surface |
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Calculate minimum of 3D free energy surface |
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Creates one ad hoc 3D free energy minimum for a fes object |
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Plot 3D free energy surface object |
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Plot hillsfile3d object |
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Plot minima3d object |
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Plot evolution of heights of hills in hillsfile3d object |
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Print minimum and maximum of 3D free energy surface |
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Print hillsfile3d |
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Print minima3d object |
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Read 3D HILLS from Plumed |
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Read 3D free energy surface from PLUMED sum_hills |
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Print summary of 3D free energy surface |
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Print summary for hillsfile3d |
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Print minima3d object summary |
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Print last n lines of hillsfile3d |