Hello
I am trying to assign velocity to sets of atoms and then do an NVE simulation using Discover to study effect of this velocity on other atoms. I used this script to carry this, but its not working.
Have any one tried giving velocity to sets of atoms in a molecule.
1st one
my \$doc = \$Documents{"3DAtomistic.xsd"};
my \$moveatoms= \$doc->DisplayRange->Sets("myset")->Atoms;
my \$i=0;
my \$j=0;
my \$delta = -1000;
foreach my \$atom(@\$moveatoms){
if (\$atom->Y >= 36.792){
\$atom->Velocity = (Point(X=>0, Y=>\$delta, Z=>0));
}
}
Alternative One
my \$doc = \$Documents{"3DAtomistic.xtd"};
my \$moveatoms= \$doc->DisplayRange->Sets("myset")->Atoms;
my \$rowCounter = 0;
foreach my \$atom(@\$moveatoms){
if (\$atom->Y >= 36.792)
\$atom->Velocity->Y = -1000;
}
}
By not working I mean, velocity has not been assigned to any atoms.
Any idea what I am doing wrong or this kind of simulation is not possible using Discover.
Thanks
Abhishek