[gmx-users] Shift functions
katesedate at gmail.com
Fri Feb 10 15:19:17 CET 2012
> Hello all,
> Does the shift function use group based truncation?
> See the discussion of charge groups in manual section 3.4.2.
-1- First of all if I am right charge groups in gromacs language in
identical to "group based truncations"?
Manual 342: "This reduces the cut-off effects from the charge-charge level
to the dipole-dipole level, which decay much faster"
2- I am not able to realize why we go from charge-charge the dipole-dipole
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?
3- I understand that use of shift makes the potentials have continuous
derivatives at cutoffs but that how this makes use of charge groups
unnecessary, I dont see!
4- and based on 3, shift forces dont neglect tail corrections for LJ as
cutoffs do? Am I correct?
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