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apbs(1) [debian man page]

APBS(1) 							   User Commands							   APBS(1)

NAME

       abps - Adaptive Poisson Boltzmann Solver

SYNOPSIS

       apbs [options] parameters-file

DESCRIPTION

       The apbs command calculates electrostatic potentials, energies, and forces using both multigrid and finite element methods.

OPTIONS

       At the moment, the following options are supported:

       --output-file=<name>
	      Enables output logging to the path listed in <name>.  Uses flat-file format if --output-format is not used.

       --output-format=<type>
	      Specifies format for logging.  Options for <type> are either "xml" or "flat".

       --help Display this help information.

       --version
	      Display the current apbs version.

EXAMPLES

       apbs apbs.in > apbs.out 2> apbs.err

CITATION

       Please cite APBS as follows:

	   Baker  NA,  Sept D, Joseph S, Holst MJ, McCammon JA. Electrostatics of nanosystems: application to microtubules and the ribosome. Proc.
	   Natl. Acad. Sci. USA 98, 10037-10041 2001.

SEE ALSO

       For more information read the user guide and/or the tutorial found online at http://apbs.wustl.edu/.

AUTHORS

       apbs was written by Nathan A. Baker <baker@biochem.wustl.edu>.

       This manual page was written by Daniel Leidert <daniel.leidert@wgdd.de> for the Debian project (but may be used by others).

apbs								     July 2009								   APBS(1)

Check Out this Related Man Page

ShelXle(1)							   User commands							ShelXle(1)

NAME

       shelxle - graphical user interface for SHELXL

SYNOPSIS

       shelxle [options] [file]

DESCRIPTION

       ShelXle	combines  an  editor  with  syntax highlighting for the SHELXL-associated .ins (input) and .res (output) files with an interactive
       graphical display for visualization of a three-dimensional structure including the electron density (Fo)  and  difference  density  (Fo-Fc)
       maps.

OPTIONS

       There  are  currently  only  a  few options supported, which are mainly targeted to debugging. It further supports the traditional QT (X11)
       options, see qtoptions(7). The program further optionally accepts a path to a .res or .ins file.

CITATION

       Please cite this article if you find this program useful:

       C. B. Hubschle, G. M. Sheldrick and B. Dittrich, ShelXle: a Qt graphical user interface for SHELXL, J. Appl. Cryst., 44, (2011) 1281-1284.

       See the following URLs:

       http://dx.doi.org/10.1107/S0021889811043202
       http://journals.iucr.org/j/issues/2011/06/00/kk5092/kk5092.pdf

SEE ALSO

       qtoptions(7)

AUTHORS

       The program author is Christian B. Huebschle <chuebsch@moliso.de>.

       This manual page page was written by Daniel Leidert <daniel.leidert@wgdd.de> for the Debian distribution (but may be used by others).

								    2012-07-01								ShelXle(1)
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