[gmx-users] Re: Stabilizing a heavy metal ion in solution

Vitaly Chaban vvchaban at gmail.com
Tue Jul 13 12:16:57 CEST 2010

Very interesting. And what FF model did you use for Uranium and how
did you generate it?

I think your system is healthy.


> Dear users,
> I would like to know if users can give me a couple of suggestions on
> how to control large temperature swings of a heavy metal ion like
> Uranium in solution. The temperature of the metal ion fluctuates
> considerably and hardly stabilizes--even in the long time limit while
> the solvent temperature stabilizes easily. The gromacs 'what not to
> do" list strongly discourages against coupling  the ion and solvent to
> separate thermostats. I would like to know if experienced users can
> give tips on how to alleviate this problem.

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