[gmx-users] (no subject)

David van der Spoel spoel at xray.bmc.uu.se
Tue Feb 8 08:20:49 CET 2005

On Tue, 2005-02-08 at 16:35 +0100, Aina Quintilla wrote:
> dear gromacs' users,
> i am trying to attaach a dye to my protein.
> the formula is C31H40N4O3F2B.. the atom B is not even in the list of the
>  atoms types gromacs is dealing with.. how can a define a topology for such a
>  ligand?
start with prodrg, then use the literature to find force field
> thank you very much in advance
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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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