[gmx-users] inc_nrnb() and fshift

Pu Liu puliu45 at hotmail.com
Wed Jul 23 16:19:00 CEST 2003

Hi All,
   When I check the source code, I found the function, inc_nrnb, was called 
thousands of time.
But I do not quite understand the functionality. What's this function for?

  Another question, in force.c, line 898, shift_self(graph, box, x) is 
called after the do_fnbf (for
the short range functions). But why should it ( shift) be done before PPPM, 
as explained in comments (line 889), I think PPPM calculation is also the 
nonbonded interaction since the shift function is designed for bonded 
interaction ( to my understanding) ?

  Thank you very much!!!!!


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