algorithms used in |Gromacs|.
Before version 4.6, |Gromacs| always used pair-lists based on groups of
-particles. These groups of particles were orginally charge-groups, which were
+particles. These groups of particles were originally charge-groups, which were
necessary with plain cut-off electrostatics. With the use of PME (or
reaction-field with a buffer), charge groups are no longer necessary
(and are ignored in the Verlet scheme). In |Gromacs| 4.6 and later, the
with bio-molecular systems dominated by water.
Without PME, the group cut-off scheme should generally be combined
-with a buffered pair-list to help avoid artefacts. However, the
+with a buffered pair-list to help avoid artifacts. However, the
group-scheme kernels that can implement this are much slower than
either the unbuffered group-scheme kernels, or the buffered
Verlet-scheme kernels. Use of the Verlet scheme is strongly encouraged
exact cut-off shift/switch always
potential-shift interactions yes yes
potential-switch interactions yes yes
-force-switch interations yes yes
+force-switch interactions yes yes
switched potential yes yes
switched forces yes yes
non-periodic systems yes Z + walls
slower. The performance of the Verlet scheme with the new non-bonded
kernels is independent of system composition and is intended to always
run with a buffered pair-list. Typically, buffer size is 0 to 10% of
-the cut-off, so you could win a bit of peformance by reducing or
+the cut-off, so you could win a bit of performance by reducing or
removing the buffer, but this might not be a good trade-off of
simulation quality.