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