Dear all
i don’t know how the main parameters such as cutoff distance and coupling times (i.e.Tdamp and Pdamp) affect results of dynamics simulations. as an example when i run around 1000 water molecules using F3C forcefiled using different cutoff distances i don’t get the same densities. in addition, these results are also observed in simulation of polymer systems using different coupling times.
i want to know are there optimum values for these parameters?
Dear all
i don't know how the main parameters such as cutoff distance and
coupling times (i.e.Tdamp and Pdamp) affect results of dynamics
simulations. as an example when i run around 1000 water molecules
using F3C forcefiled using different cutoff distances i don't get the
same densities. in addition, these results are also observed in
simulation of polymer systems using different coupling times.
i want to know are there optimum values for these parameters?
cutoffs are usually part of the parametrization of a model.
for long-range electrostatics, it controls how the work is
distributed between real-space and k-space.
optimal values for Tdamp and Pdamp are problem specific.
axel.