Hi,

I need to write a script to apply constant force on a set of molecules for Forcite Dynamics. I would like to use a previously edited forcefield which I saved as "Dreiding2". But I keep getting an error saying this: "Forcefield Library Manager: Can't find forcefield (Dreiding2) in Forcite.Dynamics".

Here is my script:

#!perl

use strict;
use Getopt::Long;
use MaterialsScript qw(:all);


my \$doc = \$Documents {"CNT_pristine_sys.xsd"};
my \$forcite = Modules->Forcite;
my \$dynamics = \$forcite->Dynamics;

Modules->Forcite->ChangeSettings([Ensemble3D => "NVT",
                                  NumberOfSteps => 200000,
                                  TimeStep => 0.5,
                                  WriteForces => "Yes",
                                  EnergyDeviation => 5000000,
                                  CurrentForcefield => "Dreiding2",
                                  Thermostat =>"Berendsen",
                                  ChargeAssignment=>"Use current",
                                  ExternalForceSet => "ForceSet",
                                  ExternalForceStrength => 5,
                                  ExternalForceX => 0,
                                  ExternalForceY => 0,
                                  ExternalForceZ => 1,
                                  CounterExternalForce => "No",
                                  ]);
                                  
Modules->Forcite->Dynamics->Run(\$doc);

I also tried to write like this since CNT_pristine_sys.xsd file and Dreiding2.off are in the same folder:

CurrentForcefield => \$Documents {"Dreiding2.off"},

This time error says: Value is invalid for property CurrentForcefield.

I would be really grateful if you could help me.
Thanks,
Aysa