topcrd2mmcom
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topcrd2mmcom: version 2.231.418d045(2020-03-01 18:49) [CATs - Conversion And Analysis Tools]
Name
topcrd2mmcom
Synopsis
topcrd2mmcom [OPTIONS] [--] PARM CRD COMOUT
Description
Convert AMBER topology and coordinates to gaussian input format with MM information. Input is suitable for QM/MM calculation.
Arguments
| PARM topology file name
|
| CRD input coordinates in AMBER coordinate format
|
| COMOUT output gaussian input file
|
Options
| -m, --mask MASK definition of high ONIOM layer from mask definition
|
| -f, --maskfile MASKFILE definition of high ONIOM layer from mask definition stored in file
|
| --scee REAL scaling factor for 1-4 electrostatic interactions (Default: 1.2)
|
| --scnb REAL scaling factor for 1-4 van der Waals interactions (Default: 2)
|
| -v, --verbose increase output verbosity
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| --version output version information and exit
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| -h, --help display this help and exit
|