<HTML><HEAD><META content="text/html; charset=x-user-defined" http-equiv="Content-Type"><style type="text/css"><!--.MailHeader { font-family: "Arial"; font-size: 8pt; color: #000000; font-style: normal; font-weight: normal; text-decoration: none; }//--></style></HEAD><BODY><font size="2">Dear all, <br>
I want to know the end-to-end distance of my chain
which is surrounded by ions and water molecules. I used g_mindist
command to get the values. But I am confused while selecting the
groups. The following window occurs:<br>
<br>
How many other groups do you want (>= 1) ?<br>
1<br>
Reading file topol.tpr, VERSION 3.2.1 (single precision)<br>
Reading file topol.tpr, VERSION 3.2.1 (single precision)<br>
Opening library file /usr/local/gromacs/share/top/aminoacids.dat<br>
Group 0 ( System) has 9369 elements<br>
Group 1 ( Protein) has 288 elements<br>
Group 2 ( Protein-H) has 288 elements<br>
Group 3 ( C-alpha) has 0 elements<br>
Group 4 ( Backbone) has 0 elements<br>
Group 5 ( MainChain) has 0 elements<br>
Group 6 (MainChain+Cb) has 0 elements<br>
Group 7 ( MainChain+H) has 0 elements<br>
Group 8 ( SideChain) has 288 elements<br>
Group 9 ( SideChain-H) has 288 elements<br>
Group 10 ( Prot-Masses) has 288 elements<br>
Group 11 ( Non-Protein) has 9081 elements<br>
Group 12 ( SOL) has 9081 elements<br>
Group 13 ( Other) has 9081 elements</font><br>
<br>
But how to choose the groups?<br>
Waiting for your kind reply.<br>
<br>
Rahul Karyappa<br>
NCL, Pune<br>
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