[gmx-users] Chloride parameters in ffgmx

[David van der Spoel]

On Wed, 2003-04-30 at 12:53, hugo verli wrote:
> Hi, David,
> 
> the topology goes in attachment.
> I did not setup exclusions in .top file. Could this be the reason for my results?
> 
It seems that your force constants for the bonds correspond to the
GROMOS96 bonding potential, while you select the harmonic bond (fu=1 iso
2). If you use constraints this is not a problem, otherwise it could
generate strange frequencies.

So, if you use constraints it should work, otherwise it might be wrong.
> Hugo.
> 
> > > Yes,
> > > 
> > > the geometry of chloroform moleculas is ok, as well as the box.
> > > 
> > 
> > Can you send the topology anyway? Are the excluisions OK?
> > 
> > -- 
> > Groeten, David.
-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
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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