[gmx-users] BKS potential SiO2 again

Lianqing Zheng lzheng at me.rochester.edu
Wed Jun 2 18:55:37 CEST 2004

Did your atoms have initial velocities? From my experience (T>100K), it
takes much more just 200 step to get equilibrated. Have you tried to let
your system (btw: how many atoms?) run for 50ps or longer?


On Wed, 2 Jun 2004 gmx at 4ka.mipt.ru wrote:

>Im trying to simulate SiO2 at T -> 0 with BKS potential .
>Starting with a-quartz-like structured box at 1K with
>R(Si-O)=1.61A after 200 steps i have  box with R(Si-O) = 1.71A.
>But it must be ~1.61!
>I know, not long ago there were mistakes in GROMACS code
>around BKS potential, and I'm not sure, it was solved completly...
>Maybe not all bugs were fixed in GMX code?
>Now I cant obtain beter results, then 1.71 for SI-O distance
>in any simulation not only near T=0, but in melting/crystallization
>simulations too with any parameters sets.
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