Thanks, I've done that. But is it okay that in my combined.cpout file I have the same Timestep twice? For instance my time steps go like this: 100, 200, 300,....1000000 (from the first file), then 100, 200,...1100000 (from the second file).
Noureen
________________________________
From: He, Amy <he.1768.buckeyemail.osu.edu>
Sent: Monday, May 20, 2024 9:42 AM
To: Abdelrahman, Noureen <noureen.unc.edu>; AMBER Mailing List <amber.ambermd.org>
Subject: Re: Merge cpout files to analyze full simulation
Hi Noureen,
You can concatenate the first and second cpout files for each replica. Doing this might work:
cat first_rep.001.cpout second_rep.001cpout > combined_rep.001.cpout
Before you process and reorder (cphstats --fix-remd) the REMD data. All combined cpout files need to have the same length (number of data points) if I remember correctly.
Hope this helps!
Bests,
Amy H
From: Abdelrahman, Noureen via AMBER <amber.ambermd.org>
Date: Monday, May 20, 2024 at 9:10 AM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] Merge cpout files to analyze full simulation
Hello everyone,
I was running a pH-REMD simulation that timed out, and I restarted it using the updated coordinates and cpin files. Now, I have two sets of cpout files that I need to merge for each pH to start my analysis. However, it doesn't seem that cphstats has a merge option. What is the best way to merge my cpout files to analyze the full simulation?
Thank you,
Noureen
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Received on Mon May 20 2024 - 15:30:02 PDT
