03-15-2006
As I said before, the same script has been working fine for quite some time.
The only evident difference I can think of is that it's growing in size. Nowadays it's measuring more than 3MB.
Can this have something to do? Should this be a problem?
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PSIZE(1) PDB2PQR Manual PSIZE(1)
NAME
psize - Get dimensions and other information from PQR files
SYNOPSIS
psize [--cfact=value] [--fadd=value] [--space=value] [--gememfac=value] [--gememceil=value] [--ofrac=value] [--redfac=value] {pqrfile}
psize {--help | -h}
DESCRIPTION
psize derives information from PQR files to preprare the models of proteins and chemicals for electrostatics calculations. The tool
calculates dimensions for coarse and fine grids, grid spacings, box size and estimates the memory required to perform an electrostatics
calculation.
The calculation of this information can be influenced by giving constraints to psize as parameters.
OPTIONS
psize accepts the following options:
--help, -h
Print a help message and exit.
--cfact=value
Factor by which to expand the molecule dimensions to get the coarse grid dimensions
--fadd=value
Amount to add to the molecule dimensions to get the fine grid dimensions.
--space=value
Desired fine mesh resolution.
--gememfac=value
Number of bytes per grid point required for sequential MG calculation.
--gememceil=value
Maximum MB allowed for sequential MG calculation. Adjust this to force the script to perform faster calculations (which require more
parallelism).
--ofrac=value
Overlap factor between mesh partitions.
--redfac=value
Maximum factor by which a domain dimension can be reduced during focusing.
SEE ALSO
apbs(1), pdb2pqr(1)
AUTHOR
Manuel Prinz <debian@pinguinkiste.de>
Wrote this manpage for the Debian System.
COPYRIGHT
Copyright (C) 2008 Manuel Prinz
psize 2008-06-04 PSIZE(1)