Hi,
On Sat, Feb 8, 2014 at 4:39 AM, <sunita.tifrh.res.in> wrote:
> PTRAJ: trajin remd_0.4ns.mdcrd.001 remdtraj remdtrajtemp 281.85
> Checking coordinates: remd_0.4ns.mdcrd.001
> REMDTRAJ: Using specified file as lowest replica: remd_0.4ns.mdcrd.001
> REMDTRAJ: Frames at 281.850000 K will be processed.
> REMDTRAJ: Scanning for other REMD files.
> REMDTRAJ: Found 1 replica traj files.
>
I think this is your problem. If you want to extract a specific temperature
from a replica ensemble you need to have all replica trajectories present
so that all temperatures are present. Presumably there are other replica
trajectories somewhere named remd_0.4ns.mdcrd.002, remd_0.4ns.mdcrd.003,
etc (one for each replica). They should be in the same location as
remd_0.4ns.mdcrd.001. This needs to be done for each replica 'trajin'.
Hope this helps,
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Sat Feb 08 2014 - 10:00:02 PST
