[gmx-users] newbye question

Lianqing Zheng lzheng at me.rochester.edu
Tue Jun 3 18:45:01 CEST 2003


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. 


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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