Hi Fulbabu,
You can use the "vector" command in cpptraj.
For example, here would be the command for residue 1:
vector c0 :1 :1 out c0.out
This will give you the x,y,z coords for residue 1 per frame into c0.out.
Best,
Callum
-----Original Message-----
From: Md Fulbabu Sk via AMBER <amber.ambermd.org>
Sent: Monday, April 8, 2024 6:35 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] Printing X Y Z coordinates of selected atom or group of atoms in cpptraj
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Hi AMBER Community,
I would like to calculate the Z-position of a selected residue throughout the trajectory. Is there a way, such as using a cpptraj command, to calculate this and print it to a text file for each frame of the MD trajectory? I'm interested in obtaining the X, Y, Z coordinates of a selected atom (or the average coordinates of a selected group of atoms).
Thanks
Fulbabu
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Received on Tue Apr 09 2024 - 08:00:02 PDT
