On 2010-10-28, at 10:53 AM, Andrej Frolov wrote:
> Dear Tyler,
>
> Thank you for the reply. But still one thing is missing in my
> understanding of this. To calculate dk using the formula:
> dk=pi/(nr*dr)
> one has to know number of grid points in real space - nr - and the
> grid spacing in real space - dr -. But in the solvent susceptibility
> functions XVV file there is only the number of grid points (e.g. 16348
> in the case displayed below), but there is no information about dr.
> (Despite the fact that both parameters dr and nr can set as input
> parameters in rism1d, so in general both of they may vary).
>
> Or maybe i miss something?
>
>
Note the comments for the 'POINTERS' and 'THERMO' flags.
> Example of XVV file The SPC water XVV file:
>
> %VERSION VERSION_STAMP = V0000.001 DATE = 06:14:10 14:58:43
> %COMMENT NR,NATV,NSP
> %FLAG POINTERS
> %FORMAT(10I8)
> 16384 2 1
The first entry here is NR.
> %COMMENT TEMPER,DIEPS,XAPPA,XIKT,DR,SMEAR
> %FLAG THERMO
> %FORMAT(5E16.8)
> 0.30000000E+03 0.78497000E+02 0.18912762E-08 0.19494594E+01
> 0.25000000E-01
> 0.10000000E+01
The second last entry is DR.
Tyler
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Received on Thu Oct 28 2010 - 09:00:04 PDT
