Re: [AMBER] Distance between residues: Too many iteration in routine

From: He, Amy via AMBER <amber.ambermd.org> Date: Thu, 2 Mar 2023 18:22:55 +0000

--
Amy He
Chemistry Graduate Teaching Assistant
Hadad Research Group
Ohio State University
he.1768.osu.edu<mailto:he.1768.osu.edu>
From: Hocine EL KHAOUDI ENYOURY via AMBER <amber.ambermd.org>
Date: Thursday, March 2, 2023 at 1:20 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] Distance between residues: Too many iteration in routine
Dear amber community,
I’m trying to determine the distance between 2 residues over time with the following script.
parm protein.psf
trajin protein.dcd
rms first fit .CA
distance abc :4 :19 out distance.dat noimage
Is there any way to define a centre of mass for both residues and track the distance, without having to do it with atoms?
Thanks in advance!
Hocine
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