Hi,<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;">
<br>
> Hello. Thank you for the git repository tip, but I don't think it worked<br>
> out.<br>
> I tried using "git clone git://<a href="http://git.gromacs.org/gromacs.git" target="_blank">git.gromacs.org/gromacs.git</a>".<br>
<br>
Did you do git pull?<br>
<br>
> From the<br>
> gromacs directory that git created I ran "./bootstrap" and then ./configure<br>
> .....etc.<br>
<br>
> I inserted the ffcharmm files into the ~GROMACSPATH/top directory and edited<br>
> the FF.dat file to include a eleventh line with the ffcharmm27 forcefield.<br>
> Finally, when I ran pdb2gmx and chose ffcharmm27 as a forcefield pdb2gmx<br>
> 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>
/Pär<br>
<br>
>>><br>
>>> I wanted to use charmm forcefield on gromacs (am using 4.07) but when I<br>
>> try<br>
>>> using this forcefield gromacs tells me that there is a problem with CMAP.<br>
>> I<br>
>>> read that gromacs 4.1 is coming with charmm forcefield as well. If that<br>
>> 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<br>
>> <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<br>
>> say, be included in version 4.1. Download CHARMM force filed files v1.1 from<br>
>> <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<br>
>> included with 4.1.<br>
>><br>
>> Actually, I got the notification yesterday that a paper describing this<br>
>> 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<br>
>> (in git master) is tested and is working well. Once version 4.1 is released<br>
>> I would recommend you to update to that version.<br>
>><br>
<br></blockquote></div><br>Yes, I did git pull and the output is this:<br><br>remote: Counting objects: 9, done.<br>remote: Compressing objects: 100% (5/5), done.<br>remote: Total 5 (delta 4), reused 0 (delta 0)<br>Unpacking objects: 100% (5/5), done.<br>
>From git://<a href="http://git.gromacs.org/gromacs">git.gromacs.org/gromacs</a><br> c358dce..b493dbb master -> origin/master<br>Already up-to-date.<br><br>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?<br>
<br><br>