<br><div class="gmail_quote"><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
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Hi Stefan,<br>
<br>
> Message: 2<br>
> Date: Mon, 11 Jan 2010 19:48:53 -0200<br>
> From: Stefan Hoorman <<a href="mailto:stefhoor@gmail.com">stefhoor@gmail.com</a>><br>
> Subject: [gmx-users] charmm, cmap and gromacs 4.1<br>
> To: <a href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</a><br>
> Message-ID:<br>
> <<a href="mailto:3078c1dd1001111348m6fb3d96epcc9202869d7b3ea0@mail.gmail.com">3078c1dd1001111348m6fb3d96epcc9202869d7b3ea0@mail.gmail.com</a>><br>
> Content-Type: text/plain; charset="iso-8859-1"<br>
><br>
> I wanted to use charmm forcefield on gromacs (am using 4.07) but when I try<br>
> using this forcefield gromacs tells me that there is a problem with CMAP. I<br>
> read that gromacs 4.1 is coming with charmm forcefield as well. If that is<br>
> true, when is gromacs 4.1 coming and how can I use charmm FF with gromacs<br>
> for now?<br>
The code supporting CHARMM is in git master (see <a href="http://www.gromacs.org/Developer_Zone/Git/Git_Tutorial" target="_blank">http://www.gromacs.org/Developer_Zone/Git/Git_Tutorial</a>) and will, as you say, be included in version 4.1. Download CHARMM force filed files v1.1 from <a href="http://www.dbb.su.se/user:bjelkmar/ffcharmm" target="_blank">http://www.dbb.su.se/user:bjelkmar/ffcharmm</a>. They will, of course, also be included with 4.1.<br>
<br>
Actually, I got the notification yesterday that a paper describing this implementation will be published in JCTC.<br>
<br>
> Would it be better to wait for gromacs 4.1?<br>
There might be some minor changes until 4.1 but the current (CHARMM-) code (in git master) is tested and is working well. Once version 4.1 is released I would recommend you to update to that version.<br>
<br>
Regards,<br>
Par Bjelkmar<br></blockquote></div><br>Hello. Thank you for the git repository tip, but I don't think it worked out.<br>I tried using "git clone git://<a href="http://git.gromacs.org/gromacs.git">git.gromacs.org/gromacs.git</a>". From the gromacs directory that git created I ran "./bootstrap" and then ./configure .....etc.<br>
I inserted the ffcharmm files into the ~GROMACSPATH/top directory and edited the FF.dat file to include a eleventh line with the ffcharmm27 forcefield. Finally, when I ran pdb2gmx and chose ffcharmm27 as a forcefield pdb2gmx gave the following error:<br>
<br>Fatal error:<br>in .rtp file in residue cmap at line:<br> -C N CA C +N<br><br>-------------------------------------------------------<br><br>What am I doing wrong?<br><br>Thank you<br><br>