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

[stefhoor]

Hi,

>
> > Hello. Thank you for the git repository tip, but I don't think it worked
> > out.
> > I tried using "git clone git://git.gromacs.org/gromacs.git".
>
> Did you do git pull?
>
> > From the
> > gromacs directory that git created I ran "./bootstrap" and then
> ./configure
> > .....etc.
>
> > 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
>
>
> /Pär
>
> >>>
> >>> 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.
> >>
>
>
Yes, I did git pull and the output is this:

remote: Counting objects: 9, done.
remote: Compressing objects: 100% (5/5), done.
remote: Total 5 (delta 4), reused 0 (delta 0)
Unpacking objects: 100% (5/5), done.
>From git://git.gromacs.org/gromacs
   c358dce..b493dbb  master     -> origin/master
Already up-to-date.

Still charmm does not work. Is there something wrong about the way I
included the forcefield files in the top directory, should I have changed
something else?
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