I read yesterday a thread about how can someone instead of using the long rang coulombic terms to use a short range coulomb with bigger cutoff distance. If someone uses both it is a mistake? I mean it calculates some coulombic interactions twice?
Regards
Jim
2010/6/1 Jim Jim <[email protected]...>:
I read yesterday a thread about how can someone instead of using the long
rang coulombic terms to use a short range coulomb with bigger cutoff
distance. If someone uses both it is a mistake? I mean it calculates some
coulombic interactions twice?
please have a proper read of a text book on molecular dynamics
simulations and learn for real how long range electrostatics
are computed in k-space. that will answer this questions and
many future ones. if you don't understand why you choose which
parameter in your simulations, how will you ever know whether
it was meaningful or not??
axel.
If you define 2 pair styles under a pair style hybrid, then both
will be computed. If you just use the pair style command twice,
then the 2nd one will replace the 1st one.
Steve
2010/6/1 Jim Jim <[email protected]...>: