Dear NAB and 3D-RISM Developers,
I have calculated the system of TIP3P water, Cs and Cl ions. So i have 4
atoms: O, H, Cs and Cl. They can be indexed by: S1A1, S1A2, S2A1, S3A1.
(where S stands for SPECIES and A for ATOMS).
It seems to me that the atom ordering in the potential output is
incorrect. When in the input to 1drism i put " OUTLST='xU' ", i get in
the output.uvv file the order of atom pairs potential:
ivv iat1 iat2
1 S1A1 S1A1
2 S1A1 S1A2
3 S1A1 S2A1
4 S1A1 S3A1
5 S1A2 S1A2
6 S1A2 S2A1
7 S1A2 S3A1
8 S2A1 S2A1
9 S2A1 S3A1
10 S3A1 S3A1
This order in output was generated with the following loops:
ivv=0
do isp=1,nsp
do iat=1,nat(isp)
do isp2=isp,nsp
do iat2=1,nat(isp2)
...
enddo
enddo
enddo
enddo
BUT!!! The true potential order is generated with these loops:
ivv = 0
do iv2=1,nv
do iv1=1,iv2
ivv = ivv + 1
....
enddo
enddo
Which gives the following TRUE ordering:
ivv iat1 iat2
1 S1A1 S1A1
2 S1A2 S1A1
3 S1A2 S1A2
4 S2A1 S1A1
5 S2A1 S1A2
6 S2A1 S2A1
7 S3A1 S1A1
8 S3A1 S1A2
9 S3A1 S2A1
10 S3A1 S3A1
I very hope that this is mixed up only in the potential output.
Is it really a bug or i misunderstood something?
Is this mistake present only in the potential output?
Could it affect the order of susceptibility functions in the input for
3D RISM?
Thank you very much.
Andrey Frolov, PhD student at Max Planck Institute for Mathematics in
the Sciences, Germany
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Received on Thu Jul 08 2010 - 08:30:03 PDT
