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. >>
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