[gmx-users] Which coulmbtype?

[David van der Spoel]

On Mon, 5 Jan 2004, Raj Badhan wrote:

>Thank you for your response.
>I have had a look at the g_mindist, and have found out that the 
>minimum distance is aprox 4.7nm.
>When I come to paramatise this in the mdp file, should I use values 
>around this (i.e. 5 ) for rcoulomb/rvdw/rlist?
No, I think this means that you want the box to be 5 nm, and cut-offs can 
be simply in the normal range (1.4,1.4,0.9)

Is this the ATP/protein complex? Or pure ATP in water?

-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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