[gmx-users] Shift electrostatic summation

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jul 7 01:21:18 CEST 2009

Shuangxing Dai wrote:
> Dear all,
>   I was trying to modify the Shift option of electrostatic summation. 
> Mainly I want to modify the formulas of this electrostatic summation. 
>  From the manual page 69, the modified non-bonded interactions, the 
> formulas about Shift is there. In the file /src/gmxlib/shift_util.c, 
> there are these formulas. So is this the only file for Shift? Since I 
> have added some printf lines to this file, I do not see the result when 
> I recompile and use Shift. I doubt whether this function was called to 
> do Shift.  Or is there any other file related with the Shift method and 
> I need to change?

It won't be called... the routines in src/gmxlib/nonbonded/xxx are used.

The easiest way to experiment with changes to (nonbonded) interactions 
is to use table potentials. See various sections of the manual.


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