Hi, Everybody,<br> And I found that if this simulation is on gromacs3.3, the warning becomes error.<br> Yours Sincerely,<br> WU Yanbin
<br><div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br><br>Message: 7<br>Date: Wed, 13 Jun 2007 21:35:42 -0500<br>From: "WU Yanbin" <
<a href="mailto:wuyb02@gmail.com">wuyb02@gmail.com</a>><br>Subject: [gmx-users] Warning when using both LJ and Buckingham<br> non-bonded interaction<br>To: <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org
</a><br>Message-ID:<br> <<a href="mailto:3b43155a0706131935v39a1c17cl853d38cbddfaa0df@mail.gmail.com">3b43155a0706131935v39a1c17cl853d38cbddfaa0df@mail.gmail.com</a>><br>Content-Type: text/plain; charset="iso-8859-1"
<br><br>Hi,<br> When I use both LJ and Buckingham non-bonded interaction in my topology<br>file, specially like the following:<br> --------------------------------<br> [ nonbond_params ]<br> ; i j func c6 c12
<br> OW OW 1 ...<br> ; i j func a b c6<br> C C 2 ...<br> --------------------------------<br><br> When I run grompp using this topology file, I got such message:
<br> --------------------------------<br> WARNING 2 [file "topol.top", line 26]:<br> Trying to add BuckingHam while the default nonbond type is LJ (SR)<br> --------------------------------<br><br>
Then is this topology OK? or I need other modifications?<br> Thanks in advance.<br> Yours Sincerely,<br> WU
<br>Yanbin<br></blockquote></div>