On 2010-10-28, at 4:11 AM, Andrej Frolov wrote:
> Dear Tyler,
>
> The solvent susceptibility function file (.xvv) that are produced by
> rism1d program contain only the values of the susceptibility functions,
> but there is no information about the support of these functions (i mean
> an array with the values of k). 3D RISM in NAB takes these
> susceptibility functions as they are and do not "communicate" with
> rism1d anyhow apart from this.
> The question is: how does the 3D RISM know about the support of
> susceptibility functions? There should be at least the value of dk
> (distance between the nearest points of the k array), but i do not see
> this value in the .xvv file also.
dk=pi/(nr*dr)
1D- and 3D-RISM agree on this definition so it is not present in the file. BTW, if you are looking in the source code, dk is called 'dt'.
Tyler
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Received on Thu Oct 28 2010 - 08:00:02 PDT
