<div dir="ltr">Hi,<div><br></div><div>The residuetype.dat file lives in share/top, rather than share/top/*.ff, so edit it where it is.</div><div><br></div><div>Mark</div></div><br><div class="gmail_quote"><div dir="ltr">On Fri, Oct 28, 2016 at 7:40 PM Hongbin Wan <<a href="mailto:tuf74538@temple.edu">tuf74538@temple.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr" class="gmail_msg">Hi all,<div class="gmail_msg"><br class="gmail_msg"></div><div class="gmail_msg">I am trying to add a new residue(NLE) into charmm22-star.ff, and after modifying .rtp&.hdb files, running pdb2gmx gave me one error as following:</div><div class="gmail_msg"><br class="gmail_msg"></div><div class="gmail_msg">Warning: Residue NLE65 in chain has different type (Other) from starting residue LEU42 (Protein).</div><div class="gmail_msg"><br class="gmail_msg"></div><div class="gmail_msg">And on the Gromacs website, it says I need to add the new residue info to residuetype.dat. However, charmm22-star.ff does not have this file. Could anyone tell me how to solve this issue? </div><div class="gmail_msg"><br class="gmail_msg"></div><div class="gmail_msg">Thanks a lot. <br clear="all" class="gmail_msg"><div class="gmail_msg"><br class="gmail_msg"></div>-- <br class="gmail_msg"><div class="m_3869715387427549239gmail_signature gmail_msg"><div dir="ltr" class="gmail_msg">Hongbin Wan<div class="gmail_msg"><br class="gmail_msg"></div><div class="gmail_msg"><i style="font-family:calibri,sans-serif;font-size:14.5455px" class="gmail_msg"><span style="font-size:10pt" class="gmail_msg">Department of Chemistry</span></i><br class="gmail_msg"></div><div class="gmail_msg"><p style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:calibri,sans-serif" class="gmail_msg"><i class="gmail_msg"><span style="font-size:10pt" class="gmail_msg">130 Beury Hall</span></i><i class="gmail_msg"><span style="font-size:13.5pt;font-family:'times new roman',serif" class="gmail_msg"><u class="gmail_msg"></u><u class="gmail_msg"></u></span></i></p><p style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:calibri,sans-serif" class="gmail_msg"><i class="gmail_msg"><span style="font-size:10pt" class="gmail_msg">1901 N 13th Street</span></i><i class="gmail_msg"><span style="font-size:13.5pt;font-family:'times new roman',serif" class="gmail_msg"><u class="gmail_msg"></u><u class="gmail_msg"></u></span></i></p><p style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:calibri,sans-serif" class="gmail_msg"><i class="gmail_msg"><span style="font-size:10pt" class="gmail_msg">Philadelphia, PA 19122</span></i></p><p style="margin:0in 0in 0.0001pt;font-size:11pt;font-family:calibri,sans-serif" class="gmail_msg">Email: <a href="mailto:tuf74538@temple.edu" class="gmail_msg" target="_blank">tuf74538@temple.edu</a></p></div></div></div>
</div></div>
--<br class="gmail_msg">
Gromacs Developers mailing list<br class="gmail_msg">
<br class="gmail_msg">
* Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List" rel="noreferrer" class="gmail_msg" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List</a> before posting!<br class="gmail_msg">
<br class="gmail_msg">
* Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists" rel="noreferrer" class="gmail_msg" target="_blank">http://www.gromacs.org/Support/Mailing_Lists</a><br class="gmail_msg">
<br class="gmail_msg">
* For (un)subscribe requests visit<br class="gmail_msg">
<a href="https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers" rel="noreferrer" class="gmail_msg" target="_blank">https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers</a> or send a mail to <a href="mailto:gmx-developers-request@gromacs.org" class="gmail_msg" target="_blank">gmx-developers-request@gromacs.org</a>.</blockquote></div>