[gmx-users] FF.dat missing in gromacs-3.2.tar.gz!

David van der Spoel spoel at xray.bmc.uu.se
Fri Jan 30 09:39:01 CET 2004

On Fri, 2004-01-30 at 09:32, Anton Feenstra wrote:
> Kalaszi Adrian wrote:
> > Hi All,
> > Is it possible that file FF.dat is missing from the new 
> > gromacs-3.2.tar.gz#utar/gromacs-3.2/share/top and is still required by 
> > pdb2gmx ?
> > The new pdb2gmx complained, I copied the the FF.dat from gromacs 3.14 to 
> > the top dir and things worked.
> In 3.2, pdb2gmx has a commandline option for FF choice. That should
> elminate the need for FF.dat.
> Just a thought: would it be insensible to retain FF.dat, and read the
> valid options for the ff commandline option from the file? A lot of
> people use their own, additional, or modified forcefields, and should
> not need to re-compile pdb2gmx on every additional ff option...
> It wouldn't be a problem to implement it that way.
After some deliberation we first took out FF.dat in favor of a command
line option and the put it back. So now FF.dat is used for interactive
selection if you don't give a command line option (i.e. it is as it used
to be). However it seems that the file has not made it into the
distribution. I'm attaching it here.

David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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