[gmx-users] which files to correct?

[David]

On Tue, 2005-08-02 at 17:32 +0200, Magnus Andersson wrote:
> > On Tue, 2005-08-02 at 10:36 +0200, Magnus Andersson wrote:
> >> Hi again,
> >>
> >> got a bit confused about which files to correct when adding an ion to FF
> >> GROMOS96? I have the following files :
> >>
> >> ffG43a1.itp
> >> ffG43a1.rtp
> > - nothing
> >
> >> ffG43a1bon.itp
> > - if there are bonds to the molecule things like bond lengths angles
> > etc. should be added here
> >> ffG43a1nb.itp
> > - add nonbonded parameters here, check comparable force field data
> 
> Where can I get these from? Seems like data for F, Cl & Br is present but
> not for I... First I will need the values for c6 and c12, followed by
> nonbonded interactions to all other atom types. is there a simple way?
Look in other force fields. It  suffices to copy the c6/c12 params, the
interaction matrix is generated from this.


-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. 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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