<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear All,<div><br></div><div>I would like to calculate the dielectric constant of an ice crystal system in a simulation had about 1 ms.</div><div><br></div><div>I used g_dipoles command to do this. The obtained results seemed that they were only the values of the last frame in the simulation but not the average values,</div><div><br></div><div><div>Dipole moment (Debye)</div><div>---------------------</div><div>Average = 2.1561 Std. Dev. = 0.2141 Error = 0.0000</div><div><br></div><div>The following averages for the complete trajectory have been calculated:</div><div><br></div><div> Total < M_x > = 2.50327 Debye</div><div> Total < M_y > = 37.9503 Debye</div><div> Total < M_z > = 70.9877 Debye</div><div><br></div><div> Total < M_x^2 > = 782.886 Debye^2</div><div> Total < M_y^2 > = 2080.37 Debye^2</div><div> Total < M_z^2 > = 6414.2 Debye^2</div><div><br></div><div> Total < |M|^2 > = 9277.45 Debye^2</div><div> Total |< M >|^2 = 6485.75 Debye^2</div><div><br></div><div> < |M|^2 > - |< M >|^2 = 2791.71 Debye^2</div><div><br></div><div>Finite system Kirkwood g factor G_k = 0.0977403</div><div>Infinite system Kirkwood g factor g_k = 0.0784452</div><div><br></div><div>Epsilon = 2.45241 (<font class="Apple-style-span" color="#e71c15">also the value of the last frame in the simulation, but not the average</font>)</div></div><div><br></div><div>-------------------------------------</div><div><br></div><div>@ s0 legend "< |M|\S2\N >"</div><div>@ s1 legend "< |M| >\S2\N"</div><div>@ s2 legend "< |M|\S2\N > - < |M| >\S2\N"</div><div>@ s3 legend "< |M| >\S2\N / < |M|\S2\N >"</div><div><br></div><div> ...</div><div> 959880 9.278e+03 6.486e+03 2.791e+03 6.991e-01</div><div><div> 959920 9.278e+03 6.486e+03 2.792e+03 6.991e-01</div><div> 959960 9.278e+03 6.486e+03 2.792e+03 6.991e-01</div><div> 960000 9.277e+03 6.486e+03 2.792e+03 6.991e-01</div></div><div><br></div><div>-------------------------------------</div><div><br></div><div>I also tried to use g_dielectric command, but never succeeded, and always got a message:</div><div><br></div><div><div>Fatal error:</div><div>nparm = 0 in file expfit.c, line 465</div></div><div><br></div><div>Is there any way that can obtain the average dielectric constants of the whole simulation? Or did I do something wrong?</div><div><br></div><div>Many thanks,</div><div><br></div><div>Size Zheng</div></body></html>