On 13/07/2010 3:52 PM, Francisco Garcia wrote:
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.
Probably the variation you are seeing is that expected for a single atom
- temperature depends on the average KE, of course. The temperature of
the solvent is being averaged over many more atoms, and unsurprisingly
has lower fluctuations. You could measure the temperature of a single
water molecule to see how that compares.
Mark
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