Geometry Optimization Animation

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