VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Dec 09 2013 - 08:32:15 CST

Possible? Yes.
Automatic? No.

It would require quite a bit of custom vmd scripting. Not very difficult, but you would have to combine different pieces of scripting that have been discussed before.

Axel.
--
Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.

-----Original Message-----
From: Ali Alizadeh <ali.alizadehmoj_at_gmail.com>
Sender: owner-vmd-l_at_ks.uiuc.edu
Date: Mon, 9 Dec 2013 16:39:30
To: Vmd l<vmd-l_at_ks.uiuc.edu>
Subject: vmd-l: Atomic trajectory to COM trajectory,

Dear All users,

I have done an NVT ensemble with LAMMPS package. I have saved its
trajectory in trr format.

Now, I want to convert that atomic trajectory to trajectory of center of
mass of molecules. Is it

possible? Does any body have experience? I want to do this for calculation
of density and g(r)

values of COMs in VMD. Can I save the coordinates of atomic trajectory of
atoms as COM

trajectory?


--
Sincerely

Ali Alizadeh