Hi all,
I'm making a simple script to run NVT and NPT subsequently.
The script keeps making a problem is as follows
my \$nvt = \$module->Dynamics->Run(\$doc, ([ Ensemble3D => "NVT",
NumberOfSteps => \$numberStepsRAMP,
Temperature => 500,
TrajectoryFrequency => \$trajFrequency
]));
my \$traj = \$nvt->Trajectory->EndFrame;
my \$trj = \$module->Dynamics->Run(\$traj, ([ Ensemble3D => "NPT",
NumberOfSteps => \$numberStepsRAMP,
Pressure => "0.0001",
Temperature => 500,
TrajectoryFrequency => \$trajFrequency
]));
Upon the run, MS gives me the following error
Could not convert parameter "input" (index 0) from passed-in type 0 to expected type 9 (function/property "Run", parameter 2) at -e line 67.
67 is my \$trj = \$module->Dynamics->Run(\$traj, ([ Ensemble3D => "NPT",
Would please advise me?
Jay