topcrd2mmcom

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

--version

output version information and exit

-h, --help

display this help and exit