[gmx-users] How to modify FF.dat?
feenstra at chem.vu.nl
Thu Feb 27 09:18:45 CET 2003
> On Wed, 2003-02-26 at 21:15, curtchr1 at iit.edu wrote:
> > Sorry if this is in an FAQ somewhere, and if so, please point me in the
> > appropriate direction, but, aside from the file name, what other formating
> > procedures do I need to keep in mind if I wish to edit FF.dat, usually found
> > in:
> > /usr/local/gromacs/share/top/
> > Ex: I wish to include ffG50a1.itp, so in FF.dat I add:
> > ffG50a1 Gromacs (Description)
> > Does it matter whether I write Gromacs or Gromos96, and are there any other
> > script files I need to edit for this to work. Thanks for anyone's time.'
> you need all the matching files in the same dir. (.rtp, .atp, .hdb etc.)
'Gromacs' or 'Gromos96' are only text labels that will be printed
by pdb2gmx in the menu when you choose your forcefield. You must
also update the counter on the first line, which states the number
of entries in the file. In my FF.dat it is 6, which should be 7 if
you add an entry.
The files David refers to should be named ffG50a1.rtp, ffG50a1.atp,
ffG50a1.hdb, ffG50a1bon.itp etc. They must be either in your working
dir (where you run pdb2gmx), or in a path from $GMXDATA, or in the
<gmxdir>/share/top where gromacs is installed.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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