[gmx-users] table-potential, why table from r=0->r_c+1?

Justin A. Lemkul jalemkul at vt.edu
Mon Jan 16 16:22:12 CET 2012

Thomas Schlesier wrote:
> Dear all,
> what is the reason, that the tabulated potential must go till r_c+1 (r_c 
> = cut-off radius) and not only up to r_c?
> I think we only calculate the interactions till r_c and truncate the 
> rest. So everything behind r_c would be redundant information (due to 
> the truncation it would be set to 0).
> If this would be right, i could fill everything from r_c to r_c+1 with 
> 0's, but this sounds to easy.

Please see the explanation in section 7.3.12 of the manual, specifically the 
"table-extension" keyword.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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