Hi Moitrayee,
it seems that problem with PBC occurs....Try to use same PBC menagement option
to avoid the jump.
Il 07/01/2012 20:20, moitrayee.mbu.iisc.ernet.in ha scritto:
> Dear Amber Users,
>
> I was running long simulations on a complex with three components. Around 65 ns,
> one of the subunit breaks off from the complex for a while and again reunites.
> The rmsd profile is attached. I do not see any shoot ups in energy, temperature,
> volume or pressure. Any suggestions as to what might have gone wrong is
> appreciated.
>
> Additional info: I am using Amber9, Zaff for Zn co-ordination (the Zn ions seems
> to have displaced over the simulation after around 45ns).
>
> Thanks a lot in advance.
>
> Sincere Regards,
> Moitrayee
>
>
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Received on Sat Jan 07 2012 - 11:30:04 PST
