[gmx-developers] How to make protein whole in do_force, Warning: 1-4 interaction between 567 and 575 at distance 5.695 which is larger than the 1-4 table size 1.000 nm

mchen2 at mailer.fsu.edu mchen2 at mailer.fsu.edu
Tue Oct 24 23:01:58 CEST 2006

Solved. I forgot to trun on "bNS"(the neighbour list update switch) 
after replicas exchanged.
Thanks, Jason.
By the way, in "do_force()" section:
if (bNS) {
     /* Do the actual neighbour searching and if twin range electrostatics
     * also do the calculation of long range forces and energies.
    dvdl_lr = 0;


Why the long range Coulomb not be calculated every MD step?


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