[gmx-users] charge group
David van der Spoel
spoel at xray.bmc.uu.se
Mon Nov 24 14:50:02 CET 2003
On Mon, 2003-11-24 at 17:36, Carlos Emidio wrote:
> Hi gmxs!
> How do I define (in .rtp file) a charge group that involves atoms from
> other residues?
you can't. but if the atoms are sequential you can easily edit the top
file afterwards. charge group numbers in the top don't have to be in a
fixed order, only the change in charge group is noted as a new charge
group (e.g. 0 0 1 1 0 0 1 1 )
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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