[gmx-users] Fatal error:Max#atoms in a charge group:38>32

[David van der Spoel]

On Mon, 2004-10-04 at 12:27, acorrea at unisa.it wrote:
> Quoting David van der Spoel <spoel at xray.bmc.uu.se>:
> 
> > On Mon, 2004-10-04 at 12:00, acorrea at unisa.it wrote:
> > > Is it possible to change, in a simple way, the max number of atoms in a
> > charge
> > > group? 
> > Not on a 32 bit processor. Why do you need it?
> 
> I'm studing the interaction between two ions with opposite charge. I'm using
> cut-off with reaction field correction. I would like define just two charge
> group, one for anion and the other one for cation but the  anion contains 38
> atoms. (the cation is ok, just 25 atoms).
> My molecules do not contein part of them with net charge of null charge.

this is not a good approach as you will need very large cut-offs as
well, a few times larger than your molecule.  try breaking up your ion
in smaller neutral groups or use PME.
> Thank you for any suggestion
> andrea
> 
> > 
> > > Thank you
> > > andrea
> > > 
> > > -------------------------------------------------
> > > This mail sent through IMP: http://horde.org/imp/
> > > _______________________________________________
> > > gmx-users mailing list
> > > gmx-users at gromacs.org
> > > http://www.gromacs.org/mailman/listinfo/gmx-users
> > > Please don't post (un)subscribe requests to the list. Use the 
> > > www interface or send it to gmx-users-request at gromacs.org.
> > -- 
> > 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
> > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> > 
> > 
> > _______________________________________________
> > gmx-users mailing list
> > gmx-users at gromacs.org
> > http://www.gromacs.org/mailman/listinfo/gmx-users
> > Please don't post (un)subscribe requests to the list. Use the 
> > www interface or send it to gmx-users-request at gromacs.org.
> > 
> 
> 
> 
> 
> -------------------------------------------------
> This mail sent through IMP: http://horde.org/imp/
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
-- 
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++