- Description
- Options
Description
Standalone molecular mechanics program. This program reads a Gaussian input file from standard input and writes a new input file with the (possibly optimized) structure to standard output. The desired force field must be selected via the -Dreiding, -UFF, -Amber or -Param option (see Options for the latter). The type of job to run is specified with the -Force, -Freq, -Opt, and -Micro command line options; the default is an energy calculation. -Micro optimizes only the atoms that are in the low ONIOM layer (i.e., the real system), in order to preoptimize the MM portion of the molecule.
Options
-m
Specifies the amount of memory to allocate to the utility. The options should specify an amount followed by units (the default unit is bytes). This option must precede all other options and command line arguments.
-Param N
Use force field N (same as IOp(1/64)=N within Gaussian).
-ReadParam
Read in additional parameters. Internally-stored parameters have priority over read-in parameters.
-ReplaceParam
Read in additional parameters. Read-in parameters take priority over the internally-stored parameters.
-OptCyc N
Specify the maximum number of optimization cycles to N.
-ReadCon
Read connectivity information from the input file (i.e., the input file uses Geom=Connect).
-Test N
Set the debugging flag to N (higher numbers result in more debugging output).
-TRScale num
Use scaling scheme num for rigid translations/rotation: 0=no scaling (the default); 1 says to scale the N atoms in a rigid block by 1/N; 2 says to scale the N atoms in a rigid block by 1/SQRT(N), and a negative value scales by |N|/1000.
-External
Read input and write output in the formats used by the External keyword.
Last updated on: 23 July 2019. [G16 Rev. C.01]
