NONBONDED

This section specifies the input parameters for NON-BONDED interactions. [Edit on GitHub]

Subsections

GENPOT

Keywords

DX
ERROR_LIMIT

Keyword descriptions

DX: real = 1.00000000E-001 [bohr]

Usage: DX

Parameter used for computing the derivative with the Ridders’ method. [Edit on GitHub]

ERROR_LIMIT: real = 1.00000000E-012 

Usage: ERROR_LIMIT

Checks that the error in computing the derivative is not larger than the value set; in case error is larger a warning message is printed. [Edit on GitHub]