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

See also:

MANNEAL, ANNEAL