TABPOT

Section can be repeated.

This section specifies the input parameters for TABPOT potential type. [Edit on GitHub]

Keywords

• ATOMS

• PARM_FILE_NAME

Keyword descriptions

ATOMS: string[2]

Usage: ATOMS {KIND1} {KIND2}

Defines the atomic kind involved [Edit on GitHub]

PARM_FILE_NAME: string

Aliases: PARMFILE

Usage: PARM_FILE_NAME {FILENAME}

Specifies the filename that contains the tabulated NONBONDED potential. File structure: the third line of the potential file contains a title. The 4th line contains: ‘N’, number of data points, ‘R’, lower bound of distance, distance cutoff. Follow in order npoints lines for index, distance [A], energy [kcal/mol], and force [kcal/mol/A] [Edit on GitHub]