[gmx-users] Shift functions

[aldi asmadi]

Hi Elisabeth,

You could check the following paper:
D. van der Spoel and P. J. van Maaren. The origin of layer structure
artifacts in simulations of liquid water. J. Chem. Theory Comput.,
2:1, 2006.

Aldi

On Fri, Feb 10, 2012 at 4:58 PM, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> On 11/02/2012 12:52 AM, Elisabeth wrote:
>
> Hello all,
>
> Does the shift function use group based truncation?
>
>
> See the discussion of charge groups in manual section 3.4.2.
>
>
> In the manual I see: by using shifted forces there is no need for charge
> groups (=group based?!) in the neighbor list?
>
> Can anyone shed some light on calculation of shifted forces?
>
>
> What's not clear from the above and 4.1.5?
>
> Mark
>
>
> Thanks,
> Eli
>
>
>
>
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