REMD and sortreplicas program

From: Horia Jalily Hasani (
Date: Wed Sep 07 2016 - 19:10:49 CDT


I have been performing REMD and I wonder if someone could give me a hint in
the analysis part. When it comes to using the sortreplicas for sorting the
dcd files and history files based on temperature, the program seems to take
"only frames with the biasing potential V (d, i)" (quoted from
the One-dimensional REUS tutorial).

For example, if I give it trajectories each of which have 2000 frames, I
end up getting only 50 frames in the sorted dcd files. But I am interested
in having all the 2000 frames sorted based on temperature without
considering the potential at that point.

I would appreciate if anyone could give me a hint related to
the sortreplicas program and if there is an alternative way of sorting the
outputs based on temperature.


This archive was generated by hypermail 2.1.6 : Tue Dec 27 2016 - 23:22:26 CST