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[lammps-users] what happens when cutoff greater than half box length?
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[lammps-users] what happens when cutoff greater than half box length?


From: RaviKumarReddy ADDULA <ravikumarred@...7026...>
Date: Mon, 31 Jul 2017 09:59:40 +0000

Dear lammps users,


To be consistent with minimum image convention, the cutoff distance (rc) in a simulation should be less than half of the box length. In one of my simulations of pure water with box dimensions as Lx=27.088, Ly=23.446 and Ly=12.072A.  i was able run the simulation upto 15A cutoff distance with out any errors ... but i was surprised to see simulation runs with out any error even when rc>L/2. can any one comment on this... how does it calculate energies if rc>L/2 ?



RAVI KUMAR REDDY A
IISc Bangalore