NAME

csg_call table integrate - Part of the VOTCA package

SYNOPSIS

csg_call table integrate [OPTIONS]

csg_call table integrate [–help]

Usage: csg_call [OPTIONS] table integrate [OPTIONS] <in> <out>

DESCRIPTION

This script calculates the integral of a table. Please note the force is the NEGATIVE integral of the potential (use ‘table linearop’ and multiply the table with -1)

EXAMPLES

* table_integrate.pl --with-S --kbT 2.49435 tmp.force tmp.dpot

OPTIONS

Allowed options:

    --with-errors     calculate error
    --with-S          Add entropic contribution to force ''$2k_B T/r$''
    --kbT NUMBER      use NUMBER as ''$k_B*T$'' for the entropic part
    --from            Integrate from left or right (to define the zero point)
                      Default: right
    --sphere          Add spherical volume term (''$r^2$'')
-h, --help            Show this help message