Please reply to the list, not to me.
You can certainly get the distance (or time-averaged distance)
between 2 atoms or 2 molecules. How you convert that to a
vdw radius would be up to you.
Steve
Please reply to the list, not to me.
You can certainly get the distance (or time-averaged distance)
between 2 atoms or 2 molecules. How you convert that to a
vdw radius would be up to you.
Steve
Please reply to the list, not to me.
You can certainly get the distance (or time-averaged distance)
between 2 atoms or 2 molecules. How you convert that to a
vdw radius would be up to you.
and that wouldn't solve the issue that the concept of a vdW radius is
that of an "effective property" derived from experimental data that is
meant to represent an averaged property.
in a force field calculation, the vdW would be directly bound to the
force field parameters via a simple geometric relation. since force
fields are not parameterized to reproduce such properties, the result
will most likely be bogus. deriving this from static calculations will
also neglect any entropic/thermal contributions.
axel.