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

Francisco Garcia garcia.ff.000 at gmail.com
Tue Jul 13 07:52:57 CEST 2010

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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