> Hello all, > > Does the shift function use group based truncation? > > > See the discussion of charge groups in manual section 3.4.2. >
Thanks Mark. -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 changes? 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? Thank you
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