Hi
I am having a very simple problem in understanding how the results between each task is being transferred. I want to run a very simple script: optimisation followed by a series of NVT runs (script below). Two questions:
1. When I run I get an error message: he trajectory document does not contain a trajectory object in Forcite.Dynamics (function/property "Run") at -e line 18. Why? I understand \$doc object should contain the trajectory after optimization. Or not?
2. If so or not where the trajectory after the task is performed is stored?
Best
Lukasz
#!perl
use strict;
use Getopt::Long;
use MaterialsScript qw(:all);
my \$doc = \$Documents{'sc_test.xsd'};
#Geometry optimization
my \$results = Modules->Forcite->GeometryOptimization->Run(\$doc, Settings(
Quality => "Fine",
CurrentForcefield => "pcff"));
#\$doc = \$results->Trajectory;
#Equlibration from 750 to 303 for 50 ps each
for (my \$i = 1;\$i<=6;++\$i) {
my \$results = Modules->Forcite->Dynamics->Run(\$doc, Settings(
Quality => "Fine",
CurrentForcefield => "pcff",
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes",
Ensemble3D => "NVT",
Temperature => 750-(750-303)/5*(\$i-1),
NumberOfSteps => 500,
TrajectoryFrequency => 50,
Thermostat => "Berendsen"));
}
I am having a very simple problem in understanding how the results between each task is being transferred. I want to run a very simple script: optimisation followed by a series of NVT runs (script below). Two questions:
1. When I run I get an error message: he trajectory document does not contain a trajectory object in Forcite.Dynamics (function/property "Run") at -e line 18. Why? I understand \$doc object should contain the trajectory after optimization. Or not?
2. If so or not where the trajectory after the task is performed is stored?
Best
Lukasz
#!perl
use strict;
use Getopt::Long;
use MaterialsScript qw(:all);
my \$doc = \$Documents{'sc_test.xsd'};
#Geometry optimization
my \$results = Modules->Forcite->GeometryOptimization->Run(\$doc, Settings(
Quality => "Fine",
CurrentForcefield => "pcff"));
#\$doc = \$results->Trajectory;
#Equlibration from 750 to 303 for 50 ps each
for (my \$i = 1;\$i<=6;++\$i) {
my \$results = Modules->Forcite->Dynamics->Run(\$doc, Settings(
Quality => "Fine",
CurrentForcefield => "pcff",
TrajectoryRestart => "Yes",
AppendTrajectory => "Yes",
Ensemble3D => "NVT",
Temperature => 750-(750-303)/5*(\$i-1),
NumberOfSteps => 500,
TrajectoryFrequency => 50,
Thermostat => "Berendsen"));
}