[gmx-developers] Something changed with selecting FFs?

David spoel at xray.bmc.uu.se
Fri Jan 23 06:46:42 CET 2004

On Fri, 2004-01-23 at 00:06, Dallas Warren wrote:
> I have just installed latest CVS.
> Have my own forcefield files and was about to copy them over to 
> /usr/local/gromacs/share/top and noticed that FF.dat isn't there 
> anymore.  Has the way that pdb2gmx works in selecting the forcefield to use 
> in generating the topology files changed?
yes. last weekend...

You can now add an extra string in pdb2gmx.c (ff variable)
Main reason is the we anted to get rid of ffgmx2 and that this
simplifies batch use (a bit) and incorporation in a GUI (a lot).
> Catch ya,
> Dr. Dallas Warren
> Research Fellow
> Department of Pharmaceutical Biology and Pharmacology
> Victorian College of Pharmacy, Monash University
> 381 Royal Parade, Parkville VIC 3010
> dallas.warren at vcp.monash.edu.au
> +61 3 9903 9083
> --------------------------------------------------------------------------
> When the only tool you own is a hammer, every problem begins to resemble a nail.
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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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