numsa(1) Manual Page

Name

numsa - Numerical evaluation of surface areas

Synopsis

numsa [options] input

Description

Calculates the surface area for a molecular structure input.

Options

--probe real: Probe radius for the integration (default: 1.4Å)
--offset real: Offset for the real space cutoff (default: 2.0Å)
--smoothing real: Smoothing parameter for the integration (default: 0.3Å)
--rad-type str: Select van-der-Waals radii (d3, cosmo or bondi)
-i, --input format: Hint for the format of the input file
*--version: Print program version and exit
*--help: Show this help message