process_colvar: Open and Read ABMD_COLVAR

View source: R/process_colvar.R

process_colvarR Documentation

Open and Read ABMD_COLVAR

Description

This function speeds up the openign and processing of the ABMD_COLVAR output file from ABMD inside GROMACS.

Usage

process_colvar(file, some_colnames = NULL, AAnum = 610)

Arguments

file

The COLVAR_ABMD file to be opened.

some_colnames

Specify other colnames for the read in table other than the default.

AAnum

Specify differnt number of amino acid residues for normalising the alpha value, defaulting to 610.

Examples

prcoess_colvar(file = "1/COLVAR_ABMD")

BradyAJohnston/mdfret documentation built on April 16, 2022, 8:32 a.m.