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Add the cut-off corrections for the potential energy (use unshifted energy stored in P, not Pc) and virial (stored in W) to the MD Fortran code (code 7) and run it with different cut-off distances rcut=2, 3, 3. Apply the long-range corrections for the energy and pressure. Compare the results.

© 1997 Boris Veytsman and Michael Kotelyanskii
Wed Nov 26 01:51:43 EST 1997