Thank you for your valuble suggestion.<br><br><div class="gmail_quote">On Fri, Feb 24, 2012 at 12:02 PM, 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="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000"><div class="im">
On 24/02/2012 5:15 PM, Mark Abraham wrote:
<blockquote type="cite">
On 24/02/2012 4:06 PM, ramesh cheerla wrote:
<blockquote type="cite">
<div>
<div>Dear Gromacs users,<br>
<br>
i am planning to use
buckingham potential for non-bonded interactions. i am
specifying the same thing in the [defaults] directive of
the forcefield.itp file as <br>
<br>
[ defaults ]<br>
; nbfunc comb-rule gen-pairs fudgeLJ
fudgeQQ<br>
2 1 no
0.0 1.0<br>
Here my doubt are <br>
1) Am i using correct options for the combination-rule and
fudgeQQ ? <br>
</div>
</div>
</blockquote>
<br>
See 4.1.2 for combination rule.</blockquote>
<br></div>
Actually, 4.1.2 is wrong about the combination rule for B. See
example in 5.7.1 for correct combination rule.<span class="HOEnZb"><font color="#888888"><br>
<br>
Mark</font></span><div class="im"><br>
<br>
<blockquote type="cite">
fudgeQQ effects electrostatic interactions.<br>
<br>
<blockquote type="cite">
<div>
<div> 2) what i understood from manual is usage of
option 'yes' for the gen-pairs is not allowed with the
buckingham potential and fudgeLj is used only when gen-pairs
is set to 'yes' is my understanding correct?<br>
</div>
</div>
</blockquote>
<br>
Yes. See 5.7.1<br>
<br>
Mark<br>
<br>
<blockquote type="cite">
<div>
<div> <br>
<br>
Thank you in advance.<br>
<br>
<br>
<br>
Regards,<br>
Ramesh.
<div><br>
</div>
</div>
</div>
<br>
<fieldset></fieldset>
<br>
</blockquote>
<br>
<br>
<fieldset></fieldset>
<br>
</blockquote>
<br>
</div></div>
<br>--<br>
gmx-users mailing list <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
<a href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target="_blank">http://lists.gromacs.org/mailman/listinfo/gmx-users</a><br>
Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/Search" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/Search</a> before posting!<br>
Please don't post (un)subscribe requests to the list. Use the<br>
www interface or send it to <a href="mailto:gmx-users-request@gromacs.org">gmx-users-request@gromacs.org</a>.<br>
Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br></blockquote></div><br>