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<br>Dear Users ! <br> <br>I can print the values of the bonded and non bonded energy terms of the protein and the water , <br><br>I have used the group option , <br><br>I want to know the bonded contribution only from the protein , <br>in case of the torsion energy term it is only for the protein , <br><br>The bond distance and the bond angle , the contribution from the water is also there , so how one can get these <br>terms for protein alone . <br><br>thanks in advance <br><br><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling"><br><br>Date: Sat, 17 Dec 2011 17:39:47 +1100<br>From: Mark.Abraham@anu.edu.au<br>To: gmx-users@gromacs.org<br>Subject: Re: [gmx-users] energy_terms<br><br>
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On 17/12/2011 5:25 PM, balaji nagarajan wrote:
<blockquote cite="mid:SNT123-W340E99AE5A1F71C1B8AE23E2A10@phx.gbl">
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Dear Users ! <br>
<br>
I have used the energy group option to split the energy terms ,
for the protein and the water. <br>
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</blockquote>
<br>
You have split the *non-bonded* terms.<br>
<br>
<blockquote cite="mid:SNT123-W340E99AE5A1F71C1B8AE23E2A10@phx.gbl">
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It gives all the terms , <br>
<br>
protein-protein , water-water , water-protein .<br>
<br>
I have a doubt , <br>
the distance and the angle are taken for both water and the
protein , <br>
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</blockquote>
<br>
I don't see what distance and angle you mean.<br>
<br>
<blockquote cite="mid:SNT123-W340E99AE5A1F71C1B8AE23E2A10@phx.gbl">
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how one can get these energy terms for protein alone.<br>
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</blockquote>
<br>
What energy terms do you want? You have the intra-protein non-bonded
energies above.<br>
<br>
Mark<br>
<br>--
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