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<div>Did you zero it ?</div>
<div> </div>
<div>Stephan Watkins</div>
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<div style="margin:0 0 10px 0;"><b>Gesendet:</b> Dienstag, 24. Dezember 2013 um 01:33 Uhr<br/>
<b>Von:</b> virk <virkblitz@yahoo.com><br/>
<b>An:</b> gmx-users@gromacs.org<br/>
<b>Betreff:</b> [gmx-users] Potential energy calculations</div>
<div name="quoted-content">Dear Users,<br/>
<br/>
I am try to simulate DMSO molecules. I am getting potential energy values of<br/>
<br/>
Energy Average Err.Est. RMSD Tot-Drift<br/>
-------------------------------------------------------------------------------<br/>
Potential -28160.8 4 259.924 24.189<br/>
(kJ/mol)<br/>
<br/>
But according to some papers average potential energy value is 49.1<br/>
(KJ/mol).<br/>
<br/>
Everything else seems to match this paper (density, diffusion coefficient)<br/>
except potential energy.<br/>
<br/>
Am I missing something over here or my system is wrong.<br/>
<br/>
I would be very thankful for your help and time.<br/>
<br/>
Amninder Virk<br/>
<br/>
<br/>
<br/>
<br/>
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