[gmx-users] About support for infinite systems in cvs version

[David]

On Fri, 2003-09-19 at 19:48, Wei Zhang wrote:
> Dear David,
> 
> Oh, sorry, Maybe it's not problem on the pbc support.
> 
> I used bonds type 1, angles 1, dihedrals 1 for the interaction of carbon atoms in the nanotube.  pbc=xyz. When I ran Gromacs 3.1.2 in windows XP, the structure was steady. But when I changed it into the CVS version, and used pbc=full,the structure became unsteady and deformed.

have you checked energies? are the bond energies ridiculously large?

> 	
> 
> ======= 2003-09-20 01:17:00 您在来信中写道：=======
> 
> >Dear David,
> >
> >I don't see the support for infinite systems in the current CVS verion Gromacs works.
> >
> >I simulated a carbon nanotube. I used periodic boundary condition. When I use the windows version 3.1.2, it runs fine. But when I use the CVS version and let pbc=full, it gives bad result. 
> >  
> >
> >　　　　　　　　Wei Zhang
> >　　　　　　　　zhangw at sinr.ac.cn
> >　　　　　　　　　　2003-09-20
> >
> >
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> = = = = = = = = = = = = = = = = = = = =
> 			
> 
> 　　　　　　　　致
> 礼！
>  
> 				 
> 　　　　　　　　Wei Zhang
> 　　　　　　　　zhangw at sinr.ac.cn
> 　　　　　　　　　　2003-09-20
> 
> 
> 
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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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