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
