.......I am not sure.......Do you have some suggestions?<br><br><div class="gmail_quote">在 2011年11月15日 上午11:05，Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au">Mark.Abraham@anu.edu.au</a>></span>写道：<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
<div bgcolor="#FFFFFF" text="#000000"><div class="im">
On 15/11/2011 9:03 PM, xiaojing gong wrote:
<blockquote type="cite">Many thanks for reply.<br>
Another question, If I use Buckingham potential for CNT, and I
want to simulate CNT and water, shall I also transfer the SPC.itp
from LJ to Buckingham potential?<br>
<br>
The most important is how to transfer?<br>
I will appreciate it if you can give me any suggestions.<br>
</blockquote>
<br></div>
How would you compute VDW interactions between carbon atoms and
water atoms?<br><font color="#888888">
<br>
Mark</font><div class="im"><br>
<br>
<blockquote type="cite"><br>
Best<br>
XJ<br>
<br>
<div class="gmail_quote">2011/11/14 Mark Abraham <span dir="ltr"><<a href="mailto:Mark.Abraham@anu.edu.au" target="_blank">Mark.Abraham@anu.edu.au</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div>On 15/11/2011 2:00 AM, xiaojing gong wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi dear all,<br>
For Buckingham potential， there is three parameters A B
C<br>
In GMX, the units of A B C is the kJ/mol, nm,
kJ/mol*nm^6， am I right?<br>
</blockquote>
<br>
</div>
</div>
Manual section 2.2 defines the units, and 4.1.2 defines the
functional form.<br>
<br>
Mark<br>
<font color="#888888">
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