acealanme3d |
Hills from 30 ns metadynamics of AceAlaNme in water with three collective variable |
feprof.minima3d |
Calculate free energy profile for minima3d object |
fes.hillsfile3d |
Calculate 3D free energy surface by Bias Sum algorithm |
fes2.hillsfile3d |
Calculate 3D free energy surface by conventional algorithm |
fesminima.fes3d |
Find free energy minima in the fes3d object |
fespoint.hillsfile3d |
Calculate free energy at given point in the CV space |
head.hillsfile3d |
Print first n lines of hillsfile3d |
max.fes3d |
Calculate maximum of 3D free energy surface |
min.fes3d |
Calculate minimum of 3D free energy surface |
oneminimum.fes3d |
Creates one ad hoc 3D free energy minimum for a fes object |
plot.fes3d |
Plot 3D free energy surface object |
plot.hillsfile3d |
Plot hillsfile3d object |
plot.minima3d |
Plot minima3d object |
plotheights.hillsfile3d |
Plot evolution of heights of hills in hillsfile3d object |
print.fes3d |
Print minimum and maximum of 3D free energy surface |
print.hillsfile3d |
Print hillsfile3d |
print.minima3d |
Print minima3d object |
read.hills3d |
Read 3D HILLS from Plumed |
read.plumed3d |
Read 3D free energy surface from PLUMED sum_hills |
summary.fes3d |
Print summary of 3D free energy surface |
summary.hillsfile3d |
Print summary for hillsfile3d |
summary.minima3d |
Print minima3d object summary |
tail.hillsfile3d |
Print last n lines of hillsfile3d |