<div dir="auto">Dear Niharika!<div dir="auto"><br></div><div dir="auto">It's great to hear that you are working on Mn (II) complex using CP2K. I hope experts are here in the platform to help you out.</div><div dir="auto"><br></div><div dir="auto">Thanks in advance</div><div dir="auto">Himagshu</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 30 Jul 2022, 5:15 pm Niharika Keot, <<a href="mailto:niharikakeot123@gmail.com">niharikakeot123@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>Dear All,</div><div><br></div><div>Good afternoon!</div><div><br></div><div>I am working on Mn(II)-complexes. As I am very new to Molecular Dynamics simulations.  Can we do Molecular dynamics simulations of these complexes using the CP2K software package? how can we determine the Lennard Jones potential and the epsilon, sigma, and RCUT value? Can you please help me out?</div><div><br></div><div>Thank you in advance!</div><div><br></div><div>Regards</div><div>Niharika Keot</div><div>IIT Guwahati </div>

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