<div dir="ltr">Hi,<div><br></div><div>What is sacred about the (imaginary) box? That is, are you trying to do something you that you actually need to do?</div><div><br></div><div>Mark</div></div><div class="gmail_extra"><br>
<br><div class="gmail_quote">On Thu, Jan 9, 2014 at 11:21 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>Hello, all <br></div>I am trying to do some modification for minimize.c in gromacs 4.6.3.<br><br></div><div> The problem is when I'm doing the minimization, because of PBC,<br></div><div>particles will come through the wall and reenter from the other side!<br>
</div><div> Instead of going through the wall and reenter from the other side, <br>I want to move the center of mass to keep the system inside the box.<br></div><div> In that case, I need to know what is the function for gromacs to <br>
move the particles between walls, so I could turn it down.<br><br></div><div> Thanks for any tips!<br></div><div>JhnegWei Li<br></div><div><br></div><div> <br></div></div>
<br>--<br>
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