[gmx-users] newbye question

[David]

On Tue, 2003-06-03 at 18:44, Lianqing Zheng wrote:
> Hi,
> 
> You can write a program to make a .gro file. I tried beta-cristobalite
> with 1536 atoms and BKS potential, but the box exploded in a few steps. I
> guess it's due to the defects in BKS potential (U->-inf when r->0). Then I
> stopped here. 
> 
You probably need to generate a coordinate file (with your own program)
and then generate a topology file with x2top. The latter is a bit
primitive though....


> Lianqing
> 
> 
> On Tue, 3 Jun 2003, GMX wrote:
> 
> > I plan to  make some simulations in SiO2.  
> >How can I make coordinates file (*.gro) for 
> >alfa-crysobalite or quartz, or somewhat 
> >else i can use as initional samlpe state. 
> >( box with 1024 +512 particles)? Did anybody 
> >work on this problem before ?
> >Thanks in advance.
> >
> >
> >                                    Lala.
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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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