I was just wondering if anyobe can tell me how to FIT the RMSD of the
coordinate set (i+1) to the coordinate set (i) in CARNAL? In the other
word, I have a trajectory contained many snapshots and I want to compute
the RMSD of the snapshot (i+1) against the snapshot (i) rather than
compute the RMSD of snapshot (i+1) against the first snapshot or the one
defined as STATIC. Thanks for your help!
You can do the triangular matrix of all coordinate sets, i.e.
i=1..n-1: { i:i+1, i:i+2 .. i:n }
if you use a STATIC instead of STREAM for your coordinate set.
Beyond that, a new feature would have to be added.
Bill Ross
Received on Fri Sep 29 2000 - 12:57:22 PDT
