Occasionally people want to visualize the structure changes during a geometry optimization in Forcite. Whilst this is not an option of this task, it is straightforward to generate such trajectory output using scripting:
my \$doc = \$Documents{'5_5_capped.xsd'}; my \$maxIter = 100; my \$forcite = Modules->Forcite; \$forcite->ChangeSettings([ OptimizationAlgorithm => 'Steepest descent', MaxIterations => 10]); my \$opt = \$forcite->GeometryOptimization; my \$xtd = Documents->New(\$doc->Name.'.xtd'); my \$trj = \$xtd->Trajectory; for(1..\$maxIter) { \$opt->Run(\$doc); \$trj->AppendFramesFrom(\$doc); printf "Potential Energy = %f\n", \$doc->PotentialEnergy; }
Here is an example of optimizing a nanotube subject to an angle restraint, forcing the tube to bend to 120 degree (restraints are available in the 5.5 release):
Hope this is of any use.Reinier