<html><head><style type="text/css"><!-- DIV {margin:0px} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><div style="font-family: times new roman,new york,times,serif; font-size: 12pt;"><div>This CHARM27 FF is supposed to be used by Gromacs 3.3. You may check ffgmx2-c.tdb from different versions of gromacs and change the file format accordingly.<br><br>Yang Ye<br><br>----- Original Message ----<br>From: dimka <newyorkdimka@gmail.com><br>To: gmx-users@gromacs.org<br>Sent: Saturday, December 24, 2005 7:37:23 AM<br>Subject: [gmx-users] using charmm force fields with gmx v3.3<br><br>Hello, I've downloaded charmm27 force fields (from <a target="_blank" id="bodyLinks" href="http://www.gromacs.org/topologies/force_fields.php">http://www.gromacs.org/topologies/force_fields.php</a>) and followed installation instructions.<br>When I try to generate topology and structure file I'm getting the following using Charmm27 ff I'm g
etting the following error:<br><br><span style="font-family: courier new,monospace;"><br> Opening library file /usr/gmx/share/gromacs/top/ffcharmm-n.tdb<br> -------------------------------------------------------</span><br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;">Program pdb2gmx, VERSION 3.3</span><br style="font-family: courier new,monospace;"> <span style="font-family: courier new,monospace;">Source code file: ter_db.c, line: 85</span><br style="font-family: courier new,monospace;"><br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;"> Fatal error:</span><br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;">Reading Termini Database: expected 3 items of atom data in stead of 1 on line</span><br style="font-family: courier new,monospace;"> <span style="font-family: courier new,monospace;"> N &nbs
p; NH3 14.0027 -0.3000</span><br style="font-family: courier new,monospace;"><span style="font-family: courier new,monospace;">-------------------------------------------------------<br> </span><br> I spent some time trying looking at the ffcharmm-n.tdb but i cannot figure out its format.<br> Can anyone point me to the description of the file format?<br> <br> Dmitry<br> <span style="font-family: courier new,monospace;"></span> <div>_______________________________________________<br>gmx-users mailing list<br>gmx-users@gromacs.org<br><a target="_blank" href="http://www.gromacs.org/mailman/listinfo/gmx-users">http://www.gromacs.org/mailman/listinfo/gmx-users</a><br>Please don't post (un)subscribe requests to the list. Use the <br>www interface or send it to gmx-users-request@gromacs.org.</div></div></div></div></body></html>