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<div>Also, if your not doing a diffusion type thing where half or a portion of one side of the box is DMSO and the other water, like say 100% DMSO but averidging, such as a random equilibrated solution of small molecules, the energy system will be sinusoidal, thus any energy plots vs. time will fluctuate over a mean, say zero, then +/- your min and max which might be 1/2 the total value when averidged over time...and with small molecules, such systems are extreemly temperature dependent, and highly effected by ions, etc...essentially a closed system in equilibrium with no perterbation has zero energy change...but the time aspect allows the sinusoidal measurment...</div>
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<div>Stephan Watkins</div>
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<div style="margin:0 0 10px 0;"><b>Gesendet:</b> Dienstag, 24. Dezember 2013 um 02:46 Uhr<br/>
<b>Von:</b> virk <virkblitz@yahoo.com><br/>
<b>An:</b> gmx-users@gromacs.org<br/>
<b>Betreff:</b> Re: [gmx-users] Potential energy calculations</div>
<div name="quoted-content">sorry, I didn't understand it what do you mean by zero it.....But I have<br/>
stabilised energy calculation for my simulation......I am thinking something<br/>
wrong with units or something with my simulation....<br/>
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