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.
Thank you very much.
With kindest regards,
Andrey
--
Andrey Frolov
PhD student
Max Planck Institute for Mathematics in the Sciences
(MPI f. Mathematik in den Naturwissenschaften)
Inselstr. 22-26, 04103 Leipzig, Germany
web: http://www.mis.mpg.de/scicomp/CompPhysChem/GroupMain.html
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Received on Thu Oct 28 2010 - 01:30:03 PDT
