Hi amber users,
I have a question about the way to select the value of the cutoff that you
want to use in your calculations. Most of the literature I read explains
how to decide what cutoff to use in the case of PBC/minimum image
convention. What should be the correct way to decide what cutoff to use
when one does not use PBC? Would you start with a large cutoff (10% larger
than the maximum size of your system) and do single point energy
calculations for decreasing values of the cutoff. Then select the value of
the cutoff to use in the minimization/MD calculations for which the error
in calculating the energy is let's say smaller than 10% and also the
calculation time is reasonable?
Any suggestions/ideas/references would be welcomed.
Thanks,
Ioana
Received on Wed Sep 04 2002 - 12:43:38 PDT
