Hi Mark,<br><br>What you said reminds me to think deeply about my speculation. Thanks for your remind and I hope to discuss it with you when I get some ideas on that.<br><br>Peng Wu<br><br><div class="gmail_quote">On Tue, Oct 13, 2009 at 10:02 AM, Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="im">吴鹏 wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi Mark,<br>
<br>
Haha. Yes, your words is right. My objective is to study the interaction between ions and walls. I think the ions may be attached in the wall so the velocity getten from MD simulation is always bigger than the continuum theory's prediction. So I want to build a simulation on which ion can not be attached to the wall. My methods is to reduce the interaction of wall and ions on flow direction. That's my obeject. Any suggestion on that? Thanks in advance.<br>
</blockquote>
<br></div>
Probably not, but you'd have to use more precise descriptions than "attached in/to the wall" :-) Basically any time you make some perturbation to the physics of some force field, you would need to do a lot of spadework proving that you haven't produced a (garbage in => garbage out) system.<br>
<br>
Mark<br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="im">
On Mon, Oct 12, 2009 at 8:45 PM, Mark Abraham <<a href="mailto:Mark.Abraham@anu.edu.au" target="_blank">Mark.Abraham@anu.edu.au</a> <mailto:<a href="mailto:Mark.Abraham@anu.edu.au" target="_blank">Mark.Abraham@anu.edu.au</a>>> wrote:<br>
<br>
?? wrote:<br>
<br>
Hi GMX users,<br>
<br>
I am doing a modified simulation which requires to eliminate an<br>
interaction at certain direction while remain the interaction at<br>
other directions. Since the itp files contain the C6 C12 of the<br>
interaction, it is impossible to only remain the interaction a<br>
one direction while eliminating the interaction at other<br>
directions. I am thinking of hacking the code while I have no<br>
idea of how to do it. Any suggestions on that? Thanks in advance.<br>
<br>
<br>
Start by describing your actual objective in general terms, and not<br>
pre-supposing the form of the solution (i.e. manually changing<br>
certain interactions). The above sounds like a recipe for disaster,<br>
even if you could make it work :-)<br>
<br>
Mark<br>
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