<div dir="ltr"><div>Thanks for your advice and sharing, Anton.<br></div><div>And thank <i>Mark too.<br></i></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Nov 28, 2013 at 5:58 PM, Jheng Wei Li <span dir="ltr"><<a href="mailto:lijhengwei@gmail.com" target="_blank">lijhengwei@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Hmmm, actually I modify it to do the Bsin Hopping, <br></div>so outside the mainloop I add a for_loop to do that and also change the geometry...<br>
</div>That's why I need to trouble myself with that..<br>
JhengWei Li<span><font color="#888888"><br></font></span><br></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Nov 28, 2013 at 1:26 PM, Jheng Wei Li <span dir="ltr"><<a href="mailto:lijhengwei@gmail.com" target="_blank">lijhengwei@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div><div>Thank you to clarify my question, Anton.<br></div> In do_lbfgs that I am currently modifying,<br>
</div>the information I need to provide at first place is about xx & ff.<br>
</div> My intention now is adjusting the coordinates before going into the main loop,<br></div>like swap the xyz between two atoms which are different species, or, later, <br></div>my adviser want to identify a molecule and rotate it before doing the minimization.<br>
</div> Therefore, the first thought I jump out is reading the index or atomtype, but it looks not trivial to me...<div><br>JhengWei Li<span><font color="#888888"><br>Institute of Atomic and Molecular Sciences,<br>
Academia Sinica, Taipei 106, Taiwan</font></span><br>
<div><div><div><div><div><div><br><br></div></div></div></div></div></div></div></div><div><div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Nov 27, 2013 at 11:33 AM, Jheng Wei Li <span dir="ltr"><<a href="mailto:lijhengwei@gmail.com" target="_blank">lijhengwei@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Uhhh.. add something ...<br></div><div>After all, I just need to divide the system into some subgroups, <br>
</div><div>I just want to call it and I don't need to change it!<br> <br></div></div><div><div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Wed, Nov 27, 2013 at 11:28 AM, Jheng Wei Li <span dir="ltr"><<a href="mailto:lijhengwei@gmail.com" target="_blank">lijhengwei@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr"><div><div>Thank you, Mark.<br></div>Or could I find a way to recall the atomtype?<br></div><div>Will that be easier?<div><br><br>JhengWei Li<br><span><font color="#888888">Institute of Atomic and Molecular Sciences,<br>
Academia Sinica, Taipei 106, Taiwan</font></span><br></div></div></div><div><div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Nov 26, 2013 at 9:44 PM, Jheng Wei Li <span dir="ltr"><<a href="mailto:lijhengwei@gmail.com" target="_blank">lijhengwei@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div>Hello, all<br></div> I am passing an index file chopping atoms into several subgroups, and <br>
</div>I want to utilize this information in minimize.c! <br></div>How do I recall index information in minimize.c?<br>
Please give me some advice or which part of code should I take a look to mimic its format!<br><br></div><div>JhengWei Li<br><span><font color="#888888">Institute of Atomic and Molecular Sciences,<br>
Academia Sinica, Taipei 106, Taiwan</font></span><br></div></div>
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