[gmx-users] Shift functions

Mark Abraham Mark.Abraham at anu.edu.au
Fri Feb 10 14:58:15 CET 2012

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?


> Thanks,
> Eli

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