You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Hi, as an exercise I am creating frames for my data set from a LAMMPS simulation.
My system has periodic boundary conditions and so the lammps coordinates include the x,y,z components but also the box image components ix,iy,iz.
Is there a way to communicate the box image data to deepmd during the training, or do I need to translate all the coordinates to all be in only 1 box prior to the training?
reacted with thumbs up emoji reacted with thumbs down emoji reacted with laugh emoji reacted with hooray emoji reacted with confused emoji reacted with heart emoji reacted with rocket emoji reacted with eyes emoji
Uh oh!
There was an error while loading. Please reload this page.
-
Hi, as an exercise I am creating frames for my data set from a LAMMPS simulation.
My system has periodic boundary conditions and so the lammps coordinates include the x,y,z components but also the box image components ix,iy,iz.
Is there a way to communicate the box image data to deepmd during the training, or do I need to translate all the coordinates to all be in only 1 box prior to the training?
Beta Was this translation helpful? Give feedback.
All reactions