Dear all,
I'm having a difficulty with scripting.
I'm currently building a script that can simulate NVT and NPT.
I tried to put Geometry oprimization between those MD simulations as simply as below.
my \$results = \$module->Dynamics->Run(\$doc, ([ NumberOfSteps => \$numberSteps,
Ensemble3D => "NVT",
Temperature => "650",
Pressure => "-0.1",
TrajectoryFrequency => \$trajFrequency]));
my \$trajectory = \$results->Trajectory;
my \$trj = \$module->GeometryOptimization->Run(\$trajectory);
my \$trj->Trajectory->CurrentFrame = \$trj->Trajectory->EndFrame;
my \$results = \$module->Dynamics->Run(\$trj, ([ NumberOfSteps => \$numberSteps,
Ensemble3D => "NPT",
Pressure => "-0.1",
TrajectoryFrequency => \$trajFrequency]));
However, once the geometry optimization is done, MS always gives me the following error.
Unable to find the collection of objects in input (function/property "Run") at -e line 80.
Created initial documents
The script shown above is one of examples that I tried. I tried to save one frame or save as a file while any of those gave me the same error.
Please give me any hint.
Cheers
Jay