Hi,
I am running REMD and use ptraj to extract trajectories from mdcrd outputs.
Here is the script
trajin ./remd.00 remdtraj remdtrajtemp 300.0
trajout traj300K.dat pdb append
It works fine until recently I get some messages:
REMDTRAJ: Final repTemp value read= 1043.840000, set 302
Could not find target 300.000000 in any of the replica trajectories.
Check that all replica trajectory files were found and that
none of the trajectories are corrupted (e.g. missing a temperature).
ptrajProcessInputCoordinates(): Target replica temperature not found
in traj! 100%
PTRAJ: Successfully read in 301 sets and processed 301 sets.
It only happens to 2/5 of my simulations that I am running (5
different systems using identical method). It seems that ptraj can
only read 300/450 sets of trajectories. So I wonder if this happens
due to something wrong in my simulations, or ptraj itself.
My simulation has max temp ~ 2100K, in vacuum.
Thanks,
--
Thanh D. Do
Department of Chemistry & Biochemistry
University of California Santa Barbara
Santa Barbara, California, 93106
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Received on Wed Jun 15 2011 - 07:00:03 PDT
