NAME
inputgen - manual page for inputgen 3.6.1+dfsg
DESCRIPTION
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 v3.6.1: biomolecular structure conversion software. inputgen: generating APBS input files since (at least) 2004
positional arguments:
-
filename
options:
- -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)