[gmx-users] Which coulmbtype?

David van der Spoel spoel at xray.bmc.uu.se
Mon Jan 5 21:47:01 CET 2004

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 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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