This is the command psize that can be run in the OnWorks free hosting provider using one of our multiple free online workstations such as Ubuntu Online, Fedora Online, Windows online emulator or MAC OS online emulator
PROGRAM:
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.
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