With respect to my last request on how to calculate the
dielectric constant using MD methods I regret to say that
I did not get any answer but I got several asking for the results
of the inquire.
We decided to use DISCOVER and run simulations using a box
of 217 water molecules with periodic boundary conditions.
After an interesting an tedious search of the history file
we were able to locate the coordinates and velocities for each step
of the simulation. There are also a huge amount of information on
that file. I will be glad to hear from someone what else and in what
order is the information on the history file. The manual, I have, does
not contain the format on the history file.
With the above information and assuming (????) that
the long range forces
are treated using the Ewald sum as explained in section 5.5.2 in
Allen & Tildesley book I would just need to know the value of the
dielectric constant of the medium surrounding the boxes inside the
There is a dielectric constant input in the program but it seems
to me that it will be used inside on the cutoff region and not
outside if it is outside
the problem is already solved. Can someone clear this matter for me?
Department Of Chemistry
University Of New Orleans
New Orleans LA 70148
Internet: mcccm $#at#$ uno.edu
Bitnet: mcccm $#at#$ uno