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On 15/11/2011 9:17 PM, xiaojing gong wrote:
<blockquote
cite="mid:CAOm9RSXm3STLu7+=iQEPG=OxXE17dJLWuT-8kjuN818WmX9cBA@mail.gmail.com"
type="cite">.......I am not sure.......Do you have some
suggestions?<br>
</blockquote>
<br>
No. The two functional forms are incompatible. GROMACS only allows
you to define one set of nonbonded parameters, so you can only use
one functional form in a given simulation. This is fixed in the
[defaults] section. I suggest you go and look at how the literature
models CNT plus water.<br>
<br>
Mark<br>
<br>
<blockquote
cite="mid:CAOm9RSXm3STLu7+=iQEPG=OxXE17dJLWuT-8kjuN818WmX9cBA@mail.gmail.com"
type="cite"><br>
<div class="gmail_quote">在 2011年11月15日 上午11:05，Mark Abraham <span
dir="ltr"><<a moz-do-not-send="true"
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 moz-do-not-send="true"
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>
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</div>
Manual section 2.2 defines the units, and 4.1.2
defines the functional form.<br>
<br>
Mark<br>
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