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

Pär Bjelkmar bjelkmar at cbr.su.se
Wed Jan 13 10:16:32 CET 2010

Hi again,

> 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?

Hmmm, seems like you have done everything correct. If you have not renamed the force filed files the entry in FF.dat should look like this:
ffcharmm27 CHARMM 27 all-atom force field
and don't forget to increase the number of the first line in the file either!

You could also try to run pdb2gmx with the flag -ff ffcharmm27 and see if that works (instead of selecting it interactively from FF.dat). Also take a look in the pdb2gmx output and see if any of the ffcharmm27 parameter files (I think ffcharmm27.rtp should be the first one read by pdb2gmx) are read.

I did the gromacs installation myself yesterday and I got it to work.


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