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