<div dir="ltr"><div>Thank you so much Marcella.</div><div><br></div><div>Can you please suggest some good books or refer to some good papers where I will get this basic information? I will be very happy to go through it. <br></div><div><br></div><div>Thank you in advance. Regards</div><div><br></div><div><br></div><div>Himangshu<br></div><div><br>
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</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 21 Mar 2023 at 16:42, Marcella Iannuzzi <<a href="mailto:marci.akira@gmail.com">marci.akira@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><br></div><div>Dear ...</div><div><br></div><div>These are quite general questions about metadynamics, not specifically related to cp2k.</div><div>My first suggestion is that you refer to reviews, tutorials, books about the method in general, before starting using it.</div><div><br></div><div>1 and 2 are strongly system dependent and the usual advise is to learn the behaviour of the system by running molecular dynamics and monitoring the fluctuations of the variables of interest.</div><div>Number 3 is wrongly posed. Once convergence is reached, the relative differences in free energies should not change anymore.</div><div><br></div><div>Regards</div><div>Marcella</div><br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, March 21, 2023 at 8:14:16 AM UTC+1 Himangshu Pratim Bhattacharyya wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear developers and users of <span>CP2K</span></div><div><br></div><div>I am carrying out a metadynamic simulation with the collective variable, <b>CV1 = O-O bond formation process</b>, and <b>CV2= proton transfer reaction</b>. For my simulation both processes are not seen distinctly. only for CV1, I found the continuous with two peaks. However, along CV2, I have not seen any contour for the reaction dynamics? The plots have been attached here for your reference. <br></div><div><br></div><div>Further, can anyone kindly help me out in answering the following questions</div><div><b><br></b></div><div><b>1) How to choose the reference values for metadynamic simulation?</b></div><div><b><br></b></div><div><b>2) How to choose NN and ND values for metadynamic simulation? Current case I consider NN and ND values 8 and 12 respectively.<br></b></div><div><b><br></b></div><div><b>3) Does the FES depend upon the run time of simulation?</b></div><div><br></div><div>I hope the developers and users of <span>CP2K will be kind enough to help me out. <br></span></div></div>
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