Molecular trajectories during MSD simulation

iRASPA / RASPA2

Classical molecular simulation code

Other

129 stars 83 forks source link

Molecular trajectories during MSD simulation #18

Closed sli259 closed 3 years ago

sli259 commented 3 years ago

Hi, I want to calculate the diffusion of a molecule through a MOF system. I am wondering if there is option to get the trajectory of the molecule component during the MD simulation process. I tried to look for the coordinates of the molecule but couldn't find it.

dubbelda commented 3 years ago

You could write out a movie every step.