[gmx-developers] regd do_fnbf() non bonded interaction calculation
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
> Could anyone suggest ideas abt any one of these problems?
> 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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