[gmx-users] Invalid Diherdrals

[David]

On Sat, 2003-03-29 at 18:45, Taeho Kim wrote:
> Hi,
> I got fatal error  " Invalid dihedral type 1000" while doing grompp for PR MD.  I built 80 surfactant molecules (using genconf/genbox) and did MD in vacuum(after EM), but when I added tens of same molecules more, I got the problem.
> 
> What does it mean?  Is it invalid structure of molecules?  Or is it related to the distance between two molecules added. 
> 
probably an error in your topology
to add 80 surfactants
you'd write
[ molecules ]
surf 80

> Thank
> Taeho
> 
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-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular 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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