load_dssp function

Load DSSP information

Loads DSSP summary output files from a specified file and combines it into a table. This table may be used as input for function dssp()

load_dssp( path,
           mdEngine = "GROMOS" )

Arguments

• path: Path to the input file.
• mdEngine: Argument distinguishes between input formats based on the molecular dynamics engine used. Currently available: "GROMOS", "GROMACS" and "AMBER".

Returns

Returns matrix, where the first column is the residue-number and the remaining ones denote secondary structure classes. Residues are given row-wise and values range from 0 to 100 percent.

Examples

# GROMOS
load_dssp( system.file( "extdata/dssp_example.txt.gz", package = "MDplot" ) )

# GROMACS
load_dssp( system.file( "extdata/dssp_example_GROMACS.txt.gz",
                        package = "MDplot" ), mdEngine = "GROMACS" )

# AMBER (same input as for load_dssp_ts())
load_dssp( system.file( "extdata/dssp_ts_example_AMBER.txt.gz",
                        package = "MDplot" ), mdEngine = "AMBER" )

Author(s)

Christian Margreitter