[gmx-users] a question about the content in atm-pair.out file

Shay Amram shayamra at post.tau.ac.il
Fri Aug 29 11:31:25 CEST 2008

Yes, you are correct.
You can check the topology file to match atom-number to atom-name or residue
type (or pretty much whatever :) 

-----Original Message-----
From: gmx-users-bounces at gromacs.org [mailto:gmx-users-bounces at gromacs.org]
On Behalf Of Cao, Yang
Sent: Friday, August 29, 2008 08:20 AM
To: gmx-users at gromacs.org
Cc: Hase, Bill
Subject: [gmx-users] a question about the content in atm-pair.out file

Hello all,
Sorry to bother you, I have a question about the content in the file
atm-pair.out file which is generated by the command g_mindist. Here is
several lines of the file:

0.000000e+00 114 72

1.000000e+01 114 72

2.000000e+01 85 66

3.000000e+01 85 65

4.000000e+01 82 66

5.000000e+01 111 71"

the first column is the time but I am not sure about the next two columns,
Are they the number of atoms in each group which are caculated during the

Best wishes?

Department of Chemistry and Biochemistry
Tesax Tech University
Lubbock, TX 79409
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