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)

inputgen 3.6.1+dfsg                                 June 2023                                        INPUTGEN(1)