[gmx-users] Re: Re: Re: Re: Does GMX compute coulomb interaction between oxygen and hydrogen in SPC water model?

xuji xuji at home.ipe.ac.cn
Mon Oct 26 01:35:55 CET 2009


Thank you for your advice and sorry for disturbing you agian.

I read the cooresponding relevant manual sections, I've known 
how to get the parameters of the tabulated funcionns. 
But how much is the difference between the direct computation 
and the table lookup method is?
For example, I simulated a box of water. The results of tabluted 
and simple cut-off method of coulomb interation differ a lot.

And is it right to use simple cut-off coulobm fuction 
conjunction with the PME method to get the whole coulomb 


Ji Xu
The State Key Laboratory of Multiphase Complex System
Institute of Process Engineering
Chinese Academy of Sciences
Beijing 100190, China
Tel.: +86 10 8262 3713-804 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20091026/a14f3398/attachment.html>

More information about the gromacs.org_gmx-users mailing list