[gmx-users] newbye question
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
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.
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