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