<div dir="auto">Thankyou so much for your time sir.</div><br><div class="gmail_quote"><div dir="ltr">On Wed 25 Mar, 2020, 1:48 PM Thomas Kühne, <<a href="mailto:tku...@gmail.com">tku...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div style="word-wrap:break-word">Dear Pankaj, <div><br></div><div>there is no a priori way to compute the optimal values of SIZE & PROB. </div><div>The most efficient values are the ones that maximizes the product of </div><div>diffusion times the acceptance probability (the latter is an observable, </div><div>not PROB, which is the probability this particular move is selected). </div><div>Since these are highly dependent on your system, the kind of moves </div><div>and the interplay between them, a general rule has been that decent </div><div>sampling speed is obtained for an acceptance probability of ~50%. In </div><div>my experience, however, this is rarely optimal and for the current </div><div>situation without local potential energy updates, an acceptance ~25% </div><div>is often more efficient. </div><div>With CHARGE the total charge of your system is specified, which </div><div>is compensated by a uniform background. As such, this can be </div><div>directly „calculated“ ;)</div><div><br></div><div>Cheers, </div><div>Thomas</div><div><br></div><div><div><blockquote type="cite">Hello everyone,<br><div><div dir="ltr"><div><br></div><div>I am trying to calculate dipole moment of As2Se3 using TMC.</div><div>I want to know if there is a way to calculate the values of SIZE & PROB keywords of subsection MOVE_TYPE of section TMC and keyword CHARGE of subsection CHARGE?</div><div><br></div><div><div>Thank you for your time</div><div><br></div><div>Best Regards,</div><div>Pankaj Singh Pokhriya<br></div></div></div><div><br></div>
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