I apologize for the truncated message; I pressed send too soon.<div><br></div><div>According to the Gromacs manual, pairs cannot be generated automatically for the Buckingham potential, but the [ pairtypes ] directive seems to only accept parameters in LJ form (i.e. c6 and c12, instead of a, b, and c6). I've been looking into ways to interconvert between the two potential forms, but haven't found anything... Can anyone who has successfully generated a topology using the Buckingham potential shed light on this issue?</div>
<div><br></div><div>Thank you so much,</div><div>Olivia<br><br><div class="gmail_quote">On Wed, Dec 28, 2011 at 11:05 AM, Olivia Waring <span dir="ltr"><<a href="mailto:owaring@princeton.edu">owaring@princeton.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hello Gromacs users,<div><br></div><div>I'm using a Buckingham potential for the nonbonded interactions in my system, so I have the following lines in my forcefield.itp file:</div>
<div><br></div><div><div>[ defaults ]</div>
<div>; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ</div><div> 2 1 no 1.0 1.0</div></div><span class="HOEnZb"><font color="#888888"><div><br></div>
<div><br><br clear="all"><div><br></div>
-- <br><div>Olivia Waring (Íõάæ«)</div>
<div>Princeton University '12</div>
<div>AB Chemistry</div><br>
</div>
</font></span></blockquote></div><br></div><br clear="all"><div><br></div>-- <br><div>Olivia Waring (Íõάæ«)</div>
<div>Princeton University '12</div>
<div>AB Chemistry</div><br>