Dielectric Constants

[MCCCM $#at#$ canal.crc.uno.edu]

 Dear Netters,
 	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
 cutoff region.
 	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?
 					Bye
 Monica Concha
 Department Of Chemistry
 University Of New Orleans
 New Orleans 	LA  70148
 Internet:	mcccm $#at#$ uno.edu
 Bitnet:		mcccm $#at#$ uno