SYNOPSIS
- psize [--cfact=value] [--fadd=value] [--space=value] [--gememfac=value] [--gememceil=value] [--ofrac=value] [--redfac=value] {pqrfile}
- psize {--help | -h}
DESCRIPTION
psize
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.
COPYRIGHT
Copyright © 2008 Manuel Prinz