load_TIcurve {MDplot}

Loading function for thermodynamic integration function TIcurve()

Description

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

Usage

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".

Value

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

Author(s)

Christian Margreitter

Examples

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