<br><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div bgcolor="#FFFFFF" text="#000000"><div><blockquote type="cite">Hello all,<br>
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Does the shift function use group based truncation? <br></blockquote>
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See the discussion of charge groups in manual section 3.4.2.</div></blockquote><div><br>Thanks Mark. <br><br>-1- First of all if I am right charge groups in gromacs language in identical to "group based truncations"? <br>
<br> Manual 342: "This reduces the cut-off effects from the charge-charge level to the dipole-dipole level, which decay much faster"<br></div><div> <br>2- I am not able to realize why we go from charge-charge the dipole-dipole changes?<br>
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<blockquote type="cite"> In the manual I see: by using shifted forces there is
no need for charge groups (=group based?!) in the neighbor list? <br>
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Can anyone shed some light on calculation of shifted forces? <br>
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What's not clear from the above and 4.1.5?<br></div></blockquote><div><br>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! <br>
<br>4- and based on 3, shift forces dont neglect tail corrections for LJ as cutoffs do? Am I correct?<br><br>Thank you<br></div></div><br>