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Merging strings that have identical rownames in a dataframe
Post 302882588 by Alyaa on Wednesday 8th of January 2014 03:59:23 AM
01-08-2014
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please
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please
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LEARN ABOUT DEBIAN
psize
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)