<div dir="ltr">Dear Farzaneh,<div><br></div><div>Unfortunately, the mixing equation does not display for me. I can only assume it represents linear mixing like this: H = lambda * H2 + (1 - lambda) * H1.</div><div><br></div><div>In case it does, please find attached the input file for a mixed Hamiltonian molecular dynamics simulation with different charges. The file input.inp will, upon submitting it as the input file, include input.inc twice, each version with the appropriate charge (defaulted to 0 in one case, equal to 1 in the other). I hope that you can adapt this input to your needs.</div><div><br></div><div>Yours sincerely,</div><div>Patrick Gono</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Oct 31, 2019 at 2:47 PM farzaneh sarrami <<a href="mailto:sarrami...@gmail.com">sarrami...@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 dir="ltr"><br><div><br></div><div>Hi Cp2k professionals,</div><div><br></div><div>I want to do Mixed Hamiltonian Simulation for reduced and oxidised state (Ab initio-MD) I know it can be done in Cp2k but I don't know how?</div><div>I am using this equation with coupling parameter (which can change from 0 to 1) </div>
<div><br></div><div><img width="200" height="32"><br></div><div>I really appreciate if you can give me practical advices to do this.</div><div><br></div><div><br></div><div>Farzaneh</div>
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