inputgen - manual page for inputgen 3.5.2+dfsg
usage: inputgen [-h] [--asynch] [--split] [--potdx]
- [--method {para,auto,manual,async}] [--cfac CFAC] [--fadd FADD] [--space
SPACE] [--gmemfac GMEMFAC] [--gmemceil GMEMCEIL] [--ofrac OFRAC] [--redfac
REDFAC] [--istrng ISTRNG] filename
PDB2PQR v3.5.2: biomolecular structure conversion software.
inputgen: generating APBS input files since (at least) 2004
- -h, --help
- show this help message and exit
- --asynch
- perform an asynchronous parallel calculation. (default: False)
- --split
- split an existing parallel input file to multiple async input files.
(default: False)
- --potdx
- create an input to compute an electrostatic potential map. (default:
False)
- --method
{para,auto,manual,async}
- force output file to write a specific APBS ELEC method. (default:
None)
- --cfac CFAC
- factor by which to expand molecular dimensions to get coarse grid
dimensions. (default: 1.7)
- --fadd FADD
- amount to add to molecular dimensions to get fine grid dimensions.
(default: 20.0)
- --space
SPACE
- desired fine mesh resolution (default: 0.5)
- --gmemfac
GMEMFAC
- number of bytes per grid point required for sequential MG calculation
(default: 200)
- --gmemceil
GMEMCEIL
- max MB allowed for sequential MG calculation; adjust this to force the
script to perform faster calculations (which require more parallelism)
(default: 400)
- --ofrac
OFRAC
- overlap factor between mesh partitions (parallel) (default: 0.1)
- --redfac
REDFAC
- the maximum factor by which a domain dimension can be reduced during
focusing (default: 0.25)
- --istrng
ISTRNG
- Ionic strength (M); Na+ and Cl- ions will be used (default: None)