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

Moore, Jonathan (J) JMoore2 at dow.com
Tue Jun 7 14:53:14 CEST 2005


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.


Jonathan Moore, Ph.D.
Core R&D - New Products
The Dow Chemical Company
1702 Building, Office 4E
Midland, MI 48674  USA
Phone:  (989) 636-9765 
Fax: (989) 636-4019
E Mail: jmoore2 at dow.com

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