[gmx-users] Shift electrostatic summation
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.
More information about the gromacs.org_gmx-users