modified on 4 October 2011 at 13:09 ••• 5,996 views

Qmmm method

From NWChem

(Difference between revisions)
Jump to: navigation, search
 
Line 1: Line 1:
 +
__NOTITLE__
  method  [method1]  [method2]  [method3]
  method  [method1]  [method2]  [method3]
This directive controls which optimization algorithm will be used for the regions as defined by [[qmmm_region|regions]] directive. The allowed values are "bfgs" aka [[DRIVER|driver]], "lbfgs" limited memory version of quasi-newton, and "sd" simple steepest descent algorithm. The use of this directive is not recommended in all but special cases. In particular,  
This directive controls which optimization algorithm will be used for the regions as defined by [[qmmm_region|regions]] directive. The allowed values are "bfgs" aka [[DRIVER|driver]], "lbfgs" limited memory version of quasi-newton, and "sd" simple steepest descent algorithm. The use of this directive is not recommended in all but special cases. In particular,  
"bfgs" should be used for QM region if there are any constraints, "sd" method should always be used for classical solute and solvent atoms with shake constraints.
"bfgs" should be used for QM region if there are any constraints, "sd" method should always be used for classical solute and solvent atoms with shake constraints.

Latest revision as of 13:09, 4 October 2011

method   [method1]  [method2]  [method3]

This directive controls which optimization algorithm will be used for the regions as defined by regions directive. The allowed values are "bfgs" aka driver, "lbfgs" limited memory version of quasi-newton, and "sd" simple steepest descent algorithm. The use of this directive is not recommended in all but special cases. In particular, "bfgs" should be used for QM region if there are any constraints, "sd" method should always be used for classical solute and solvent atoms with shake constraints.