[gmx-users] water temperature 10 to 20 degrees higher than sp ecified value

[Moore, Jonathan (J)]

Xavier,

Thanks for the reply!

> The problem might be the cut-off. You should be using a twin-range cut-off, 0.8/1.4 nm, if you don't. 
> Also increasing the frequency of update of the lists should
> help: use 5 steps.

I am using the twin-range cut-off but with list updates every 10 steps.  I'll try every 5 steps.

> No implict solvent at this time in GROMACS.

I realize there is currently no implicit solvent in GROMACS, but I'm hoping one of the developers might comment on if and when we might expect there to be in the future.

Thanks,
Jonathan

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Jonathan Moore, Ph.D.
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The Dow Chemical Company
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