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?
Thank you very much.
With kindest regards,
Andrey
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
%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
%FLAG ATOM_NAME
%FORMAT(20a4)
O H1
%FLAG MTV
%FORMAT(10I8)
1 2
%FLAG RHOV
%FORMAT(5E16.8)
0.33300007E-01 0.66600014E-01
%FLAG QV
%FORMAT(5E16.8)
-0.84760000E+00 0.42380000E+00
%FLAG QSPV
%FORMAT(5E16.8)
-0.10975563E-08 -0.10975563E-08
%FLAG EPSV
%FORMAT(5E16.8)
0.64977520E+03 0.64977520E+02
%FLAG SIGV
%FORMAT(5E16.8)
0.17767000E+01 0.65423795E+00
%FLAG DELHV0
%FORMAT(5E16.8)
0.14069915E+02 -0.20908645E+02
%COMMENT COLUMN MAJOR NR X NAT X NAT
%FLAG XVV
%FORMAT(5E16.8)
0.64917033E-01 0.64913834E-01 0.64904513E-01 0.64889430E-01
0.64868948E-01
0.64843430E-01 0.64813233E-01 0.64778711E-01 0.64740213E-01
0.64698081E-01
0.64652653E-01 0.64604263E-01 0.64553234E-01 0.64499886E-01
0.64444532E-01
0.64387477E-01 0.64329019E-01 0.64269450E-01 0.64209055E-01
0.64148110E-01
0.64086886E-01 0.64025644E-01 0.63964641E-01 0.63904124E-01
0.63844336E-01
0.63785510E-01 0.63727873E-01 0.63671648E-01 0.63617047E-01
0.63564278E-01
0.63513544E-01 0.63465039E-01 0.63418952E-01 0.63375468E-01
0.63334764E-01
0.63297013E-01 0.63262382E-01 0.63231034E-01 0.63203126E-01
0.63178811E-01
.....
Tyler Luchko wrote:
> 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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--
Andrey Frolov
PhD student
Max Planck Institute for Mathematics in the Sciences
(MPI f. Mathematik in den Naturwissenschaften)
Inselstr. 22-26, 04103 Leipzig, Germany
e-mail: frolov.mis.mpg.de
web: http://www.mis.mpg.de/scicomp/CompPhysChem/GroupMain.html
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Received on Thu Oct 28 2010 - 08:00:06 PDT
