Author Topic: Trajectories selection modification  (Read 140 times)

Rafael Gonzalez

  • Newbie
  • *
  • Posts: 2
Trajectories selection modification
« on: July 10, 2019, 11:12:59 AM »
Dear all,

First of all thks a lot to keep this project rolling.
I wonder, is there any way to select atoms whose trajectories are inside a region? I mean, after creating the
trajectories. I am working with MD simulations of water near a surface, and it is important to compute properties
for atoms that diffuse during a time window inside certain region.

Best regards and thks again,

Rafael Gonzalez

  • Newbie
  • *
  • Posts: 2
Re: Trajectories selection modification
« Reply #1 on: July 10, 2019, 11:18:01 AM »
...I don't know anything about technical details, but maybe it could be included in the "expression selection" modification in "Operate on"...trajectories. Only a suggestion.
best regards

Alexander Stukowski

  • Administrator
  • Hero Member
  • *****
  • Posts: 638
Re: Trajectories selection modification
« Reply #2 on: July 10, 2019, 02:05:20 PM »
Hi Rafael,

You mean to select atoms that enter a spatial region at least once throughout the simulation, i.e., whose trajectory lines intersect the region?

-Alex