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

[David van der Spoel]

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.
________________________________________________________________________
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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