[gmx-users] BKS potential SiO2 again

gmx at 4ka.mipt.ru gmx at 4ka.mipt.ru
Wed Jun 2 18:40:17 CEST 2004

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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