Hi everybody,

would you please help me what is the problem of below script???as you see it is a simple script for 10 ps in NVT, at 300K.But when i run it, in the resulted status.txt the ensemble NVE.

plaese help me what is happening?

Best Regard

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#!perl

use strict;
use MaterialsScript qw(:all);

my \\\$docName = "GPE2";
my \\\$doc = \\\$Documents{"\\\$docName.xsd"};

####################################################################################################
# Module and energy settings
my \\\$moduleName = "Forcite";  # Module used for dynamics, choice is "Forcite"

# Calculation settings
my \\\$vdwSummationMethod = "Atom based";  # Set the non bond methods
my \\\$coulombicSummationMethod = "Atom based";
my \\\$module = Modules->\\\$moduleName;
\\\$module->ChangeSettings ([ TimeStep => 1,
                                             '3DPeriodicElectrostaticSummationMethod' => "\\\$coulombicSummationMethod",
                                             '3DPeriodicvdWSummationMethod' => "\\\$vdwSummationMethod",
                                             CurrentForcefield => "COMPASS",
                                             Quality => "Medium",
                                             Ensemble3D =>"NVT",
                                             WriteForces => "Yes"
                                        ]);
 
#######################################################################################################
printf "Running dynamics\\n";

my \\\$Results = \\\$module->Dynamics->Run(\\\$doc, ([          InitialVelocities => "Current",
                                                                                     NumberOfSteps => 10000,
                                                                                     Temperature => 300,
                                                                                    Thermostat=>"Andersen",
                                                                       
                                                                                    TrajectoryFrequency => 100,
        
                                                                         ]));

print "Calculation complete.\\n";
###########################################################################################################