[gmx-users] newbye question
spoel at xray.bmc.uu.se
Tue Jun 3 19:13:00 CEST 2003
On Tue, 2003-06-03 at 18:44, Lianqing Zheng wrote:
> 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
> 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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Dr. David van der Spoel, Dept. of Cell and Molecular Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
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