Hi,

with all the nice new features for compute/fix, etc., I was wondering if one can calculate diffusion constants directly, without post-processing.

Does anyone know how to store the positions of a group of atoms set of vectors/scalars, at time t_0, to calculate at any later time [x(t)-x(t_0)]^2?

The only thing that occurs to me now, which might not work, is to do a compute, pass that compute to a variable, and then do an uncompute to avoid deleting the original coordinates.

Look forward to any suggestions/comments. Thank sin advance!

Best,

Eduardo