WHOLE

WHOLE
	Appendix A. Keyword Reference

Name

WHOLE — End the quenching steps will full optimizations.

Synopsis

 WHOLE

 WHOLE=xyz

Description

WHOLE

After quenching is complete, each conformation will undergo a full energy or gradient minimization (“relaxation”). All optimization flags will be set prior to this optimization.

WHOLE=xyz

Same as WHOLE but optimization will be performed in Cartesian coordinates.

Abbreviation:

WHOL

Requires:

ANNEAL, GANNEAL, TSANNEAL, or MANNEAL

Default value:

none


WEIGHT		WILLIAMS

Name

Synopsis

Description

WHOLE

WHOLE=xyz

Abbreviation:

Requires:

Default value:

See also: