<br><br>Hi<br>After the command, <br>g_energy -f abc.edr -o abc.xvg<br><br>the average values is printed out on the screen.<br>
<table style="border-collapse: collapse; width: 336pt;" width="448" border="0" cellpadding="0" cellspacing="0"><col style="width: 48pt;" span="7" width="64">
<tbody><tr style="height: 12.75pt;" height="17">
<td style="height: 12.75pt; width: 48pt;" width="64" height="17">Energy</td>
<td style="width: 48pt;" width="64"><br></td>
<td style="width: 48pt;" width="64">Average</td>
<td style="width: 48pt;" width="64">RMSD</td>
<td style="width: 48pt;" width="64">Fluct.</td>
<td style="width: 48pt;" width="64">Drift</td>
<td style="width: 48pt;" width="64">Tot-Drift</td>
</tr>
<tr style="height: 12.75pt;" height="17">
<td style="height: 12.75pt;" height="17">Potential</td>
<td><br></td>
<td align="right">-267323</td>
<td align="right">375.096</td>
<td align="right">374.647</td>
<td align="right">-0.12711</td>
<td align="right">-63.5543</td>
</tr>
<tr style="height: 12.75pt;" height="17">
<td style="height: 12.75pt;" height="17">Kinetic</td>
<td>En.</td>
<td align="right">51901.5</td>
<td align="right">259.034</td>
<td align="right">259.015</td>
<td align="right">-0.02151</td>
<td align="right">-10.7574</td>
</tr>
<tr style="height: 12.75pt;" height="17">
<td style="height: 12.75pt;" height="17">Total</td>
<td>Energy</td>
<td align="right">-215421</td>
<td align="right">275.52</td>
<td align="right">274.683</td>
<td align="right">-0.14862</td>
<td align="right">-74.3106</td>
</tr>
<tr style="height: 12.75pt;" height="17">
<td colspan="2" style="height: 12.75pt;" height="17">Temperature</td>
<td align="right">302.825</td>
<td align="right">1.51136</td>
<td align="right">1.51125</td>
<td align="right">-0.00013</td>
<td align="right">-0.06277</td>
</tr>
<tr style="height: 12.75pt;" height="17">
<td style="height: 12.75pt;" height="17">Pressure</td>
<td>(bar)</td>
<td align="right">0.963727</td>
<td align="right">133.498</td>
<td align="right">133.335</td>
<td align="right">0.045602</td>
<td align="right">22.8012</td>
</tr>
<tr style="height: 12.75pt;" height="17">
<td style="height: 12.75pt;" height="17">Volume</td>
<td><br></td>
<td align="right">221.643</td>
<td align="right">0.362625</td>
<td align="right">0.362424</td>
<td class="xl22" align="right">8.36E-05</td>
<td align="right">0.041823</td>
</tr>
<tr style="height: 12.75pt;" height="17">
<td style="height: 12.75pt;" height="17">Density</td>
<td>(SI)</td>
<td align="right">990.272</td>
<td align="right">1.62111</td>
<td align="right">1.6202</td>
<td align="right">-0.00038</td>
<td align="right">-0.18852</td>
</tr>
</tbody></table><br><br><br>but the average values are different than calculation from the instantaneous data in the abc.xvg<br><br>I sum up all the instantaneous data in the abc.xvg and average them.<br>I got different average data as those shown up on the screen after g_energy command.<br>
<br><br>What's wrong here?<br><br>Thank you<br>Lin<br><br><br><br><br>