[DFTB-Plus-User] MD simulation of a water box

[Morteza Chehel Amirani]

Hello guys,

I'm just wondering if you have any idea why MD simulation of a water box
gives unreasonable structure? I have tried several things, but have not
figure out the issue yet? I know the 3ob-3-1 set of parameters for water
have some issues, but I'm not sure if that is causing the problem. Any
idea?  I have attached the input file and the structure after running 13344
steps.

PS. Dear Ben, I have not had chance to reply your email on my question on
the performance on OpenMP vs., MPI version. I'll do it soon.

Sincerely,
Morteza
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