load_TIcurve function

Loading function for thermodynamic integration function TIcurve()

Returns a list of matrices holding three columns (lambda state point, value and error) for every file.

load_TIcurve( files,
              mdEngine = "GROMOS" )

Arguments

• files: Vector of files (up to two) to be loaded.)
• mdEngine: Argument distinguishes between input formats based on the molecular dynamics engine used. Currently available: "GROMOS".

Returns

Returns a list of (at least) nx3-matrices, each holding three columns:

• [1] lambda-points
• [2] partial derivative of the Hamiltonian in respect to lambda at respective lambda
• [3] error associated with partial derivative at respective lambda

Examples

# GROMOS
load_TIcurve( c( system.file( "extdata/TIcurve_example.txt.gz",
                              package = "MDplot" ) ) )

Author(s)

Christian Margreitter