[gmx-users] charmm, cmap and gromacs 4.1

Pär Bjelkmar bjelkmar at cbr.su.se
Tue Jan 12 16:08:40 CET 2010


> 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


>>> 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.

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