[gmx-users] which files to correct?
spoel at xray.bmc.uu.se
Tue Aug 2 19:26:12 CEST 2005
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 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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