Hi,
No. Models without cutoffs will scale badly with particle count. Adding
cutoffs is not always a performance win either, because while that saves
computation of interactions, it adds the need to periodically search for
which particle interactions to compute.
Mark
On Sat., 9 Feb. 2019, 17:24 N
Hello gromacs users,
I am trying to model a peptide in gas phase which requires proper conditions
like: no PBC, no cut-offs for VanderWaals and electrostatics, coulomb type not
PME. However, this increases computational time by N^2 for N number of atoms.
Is there a way to mitigate this?
Many t
