<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div></div><div>Hi,</div><div><br><blockquote type="cite"><div>Hello. Thank you for the git repository tip, but I don't think it worked<br>out.<br>I tried using "git clone <a href="git://git.gromacs.org/gromacs.git">git://git.gromacs.org/gromacs.git</a>".</div></blockquote><div><br></div><div>Did you do git pull?</div><br><blockquote type="cite"><div>From the<br>gromacs directory that git created I ran "./bootstrap" and then ./configure<br>.....etc.<br></div></blockquote></div><div><blockquote type="cite"><div>I inserted the ffcharmm files into the ~GROMACSPATH/top directory and edited<br>the FF.dat file to include a eleventh line with the ffcharmm27 forcefield.<br>Finally, when I ran pdb2gmx and chose ffcharmm27 as a forcefield pdb2gmx<br>gave the following error:<br><br>Fatal error:<br>in .rtp file in residue cmap at line:<br> -C N CA C +N</div></blockquote></div><div><br></div><div>/Pär</div><br><blockquote type="cite"><div><blockquote type="cite"><blockquote type="cite"><font class="Apple-style-span" color="#144FAE"><br></font></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">I wanted to use charmm forcefield on gromacs (am using 4.07) but when I<br></blockquote></blockquote><blockquote type="cite">try<br></blockquote><blockquote type="cite"><blockquote type="cite">using this forcefield gromacs tells me that there is a problem with CMAP.<br></blockquote></blockquote><blockquote type="cite">I<br></blockquote><blockquote type="cite"><blockquote type="cite">read that gromacs 4.1 is coming with charmm forcefield as well. If that<br></blockquote></blockquote><blockquote type="cite">is<br></blockquote><blockquote type="cite"><blockquote type="cite">true, when is gromacs 4.1 coming and how can I use charmm FF with gromacs<br></blockquote></blockquote><blockquote type="cite"><blockquote type="cite">for now?<br></blockquote></blockquote><blockquote type="cite">The code supporting CHARMM is in git master (see<br></blockquote><blockquote type="cite"><a href="http://www.gromacs.org/Developer_Zone/Git/Git_Tutorial">http://www.gromacs.org/Developer_Zone/Git/Git_Tutorial</a>) and will, as you<br></blockquote><blockquote type="cite">say, be included in version 4.1. Download CHARMM force filed files v1.1 from<br></blockquote><blockquote type="cite"><a href="http://www.dbb.su.se/user:bjelkmar/ffcharmm">http://www.dbb.su.se/user:bjelkmar/ffcharmm</a>. They will, of course, also be<br></blockquote><blockquote type="cite">included with 4.1.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Actually, I got the notification yesterday that a paper describing this<br></blockquote><blockquote type="cite">implementation will be published in JCTC.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><blockquote type="cite">Would it be better to wait for gromacs 4.1?<br></blockquote></blockquote><blockquote type="cite">There might be some minor changes until 4.1 but the current (CHARMM-) code<br></blockquote><blockquote type="cite">(in git master) is tested and is working well. Once version 4.1 is released<br></blockquote><blockquote type="cite">I would recommend you to update to that version.<br></blockquote><blockquote type="cite"><br></blockquote></div></blockquote><font class="Apple-style-span" color="#144FAE"><br></font></body></html>