[gmx-users] Re: charmm, cmap and gromacs 4.1

Stefan Hoorman stefhoor at gmail.com
Tue Jan 12 15:37:07 CET 2010

> Hi Stefan,
> > Message: 2
> > Date: Mon, 11 Jan 2010 19:48:53 -0200
> > From: Stefan Hoorman <stefhoor at gmail.com>
> > Subject: [gmx-users] charmm, cmap and gromacs 4.1
> > To: gmx-users at gromacs.org
> > Message-ID:
> >       <3078c1dd1001111348m6fb3d96epcc9202869d7b3ea0 at mail.gmail.com>
> > Content-Type: text/plain; charset="iso-8859-1"
> >
> > I wanted to use charmm forcefield on gromacs (am using 4.07) but when I
> try
> > using this forcefield gromacs tells me that there is a problem with CMAP.
> I
> > read that gromacs 4.1 is coming with charmm forcefield as well. If that
> is
> > true, when is gromacs 4.1 coming and how can I use charmm FF with gromacs
> > for now?
> The code supporting CHARMM is in git master (see
> http://www.gromacs.org/Developer_Zone/Git/Git_Tutorial) and will, as you
> say, be included in version 4.1. Download CHARMM force filed files v1.1 from
> http://www.dbb.su.se/user:bjelkmar/ffcharmm. They will, of course, also be
> included with 4.1.
> Actually, I got the notification yesterday that a paper describing this
> implementation will be published in JCTC.
> > Would it be better to wait for gromacs 4.1?
> 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.
> Regards,
> Par Bjelkmar

Hello. Thank you for the git repository tip, but I don't think it worked
I tried using "git clone git://git.gromacs.org/gromacs.git". From the
gromacs directory that git created I ran "./bootstrap" and then ./configure
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:

Fatal error:
in .rtp file in residue cmap at line:
    -C    N    CA    C    +N


What am I doing wrong?

Thank you
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