[gmx-users] g_gyrate

Mark Abraham mark.abraham at anu.edu.au
Tue Oct 12 12:47:41 CEST 2010


I'm not sure what the problem is. If you want to merge groups to get the radius of gyration over the union of those groups, then you need to use make_ndx on your previous .ndx file to generate such a group.

Mark

----- Original Message -----
From: "C. Batistakis" <cbatiss at yahoo.gr>
Date: Tuesday, October 12, 2010 21:44
Subject: [gmx-users] g_gyrate
To: gromacs <gmx-users at gromacs.org>

-----------------------------------------------------------
| > Dear all
> 
> I have the following system. Substrate with 3696 particles and 4 polymer chains with 45 beads/chain.  After typing g_gyrate, I have the following option:
> 
> Group     0 (      System) has  680 elements
> Group     1 (         ZZZ) has   500 elements
> Group     2 (         AAA) has    45 elements
> Group     3 (         BAA) has    45 elements
> Group     4 (         CAA) has    45 elements
> Group     5 (         DAA)  has    45 elements
> Select a group:
> 
> Can someone tell me how can I calculate the average radius of gyration  only from the groups 2,3,4,5 of the previous system? 
> 
> Thanks in advance
> Chrysostomos
> 
 |
-----------------------------------------------------------
> 
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