All functions

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