[gmx-developers] regd do_fnbf() non bonded interaction calculation

Erik Lindahl lindahl at csb.stanford.edu
Wed Feb 4 09:54:01 CET 2004


If you want all electrostatics switched off (including 1,4-interactions 
between bonded neighbors) the easiest solution is probably to just 
select a very big value for epsilon_r in the input file (say 1e20) , 
since all electrostatic energies and forces are divided by it.



On Feb 4, 2004, at 12:13 AM, Anjan Raghunathan wrote:

> Hi all,
>     I'd like to know if there is a way to switch off the electrostatic 
> calculation (short range) that is done in do_fnbf() function called 
> from force() function(Retain the other non bonded interaction 
> calculations though).
>     Actually I need to go to this complication as I need to actually 
> prevent the coulomb part calculation(just want the non electrostatics 
> interaction to be calculated), though there are charges present in the 
> system.
>      Could anyone suggest ideas abt any one of these problems?
> thanks
> Anjan
> _______________________________________
> Anjan V. Raghunathan
> Graduate Research Assistant
> Computational Electronics Group
> 3213 Beckman Institute,
> Univ. of Illinois at Urbana-Champaign.
> E-mail:araghuna at uiuc.edu
> Off: 217-244-1964
> Res: 217-355-5418
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