Section EXCLUDE_EI_LIST

• Speficy bonds (via atom kinds) for fine tuning of 1-2 exclusion lists. If this section is not present the 1-2 exclusion is applied to all bond kinds. When this section is present the 1-2 exclusion is applied ONLY to the bonds defined herein. This section allows ONLY fine tuning of 1-2 interactions.

• Section path: CP2K_INPUT / FORCE_EVAL / SUBSYS / TOPOLOGY / EXCLUDE_EI_LIST

• This section cannot be repeated and can be optional.

• Subsections

  • none

• Keywords

  • BOND

• Keyword descriptions

  BOND
  	BOND {KIND1} {KIND2}
  	Specify the atom kinds involved in the bond for which 1-2 exclusion holds.
  	This required keyword cannot be repeated and it expects precisely 2 words.