Hello,
I am running 1D-RISM for the water-glycol system. I generated my *.mdl *file
for the glycol as shown below:
%VERSION VERSION_STAMP = V0001.000 DATE = 12/01/2021 21:10:00
%FLAG TITLE
%FORMAT(20a4)
EDO
%FLAG POINTERS
%FORMAT(10I8)
10 4
%FLAG ATMTYP
%FORMAT(10I8)
1 2 3 4
%FLAG ATMNAME
%FORMAT(20a4)
CT HO HC OH
%FLAG MASS
%FORMAT(5e16.8)
1.20100000e+01 1.00800000e+00 1.00800000e+00 1.60000000e+01
%FLAG CHG
%FORMAT(5e16.8)
1.45000000e-01 4.35000000e-01 6.00000000e-02 -7.00000000e-01
%FLAG LJEPSILON
%FORMAT(5e16.8)
6.60000000e-02 0.00000000e+00 3.00000000e-02 1.70000000e-01
%FLAG LJSIGMA
%FORMAT(5e16.8)
3.50000000e+00 0.00000000e+00 2.50000000e+00 3.07000000e+00
%FLAG MULTI
%FORMAT(10I8)
2 2 4 2
%FLAG COORD
%FORMAT(5e16.8)
-6.09000000e-01 -2.82000000e-01 7.10000000e-01 -6.09000000e-01
2.82000000e-01
-7.10000000e-01 5.18000000e-01 -2.10000000e-01 2.29100000e+00
5.18000000e-01
2.10000000e-01 -2.29100000e+00 -6.09000000e-01 -1.37200000e+00
6.68000000e-01
-1.49900000e+00 6.00000000e-02 1.23800000e+00 -1.49900000e+00
-6.00000000e-02
-1.23800000e+00 -6.09000000e-01 1.37100000e+00 -6.68000000e-01
5.57000000e-01
1.67000000e-01 1.40200000e+00 5.57000000e-01 -1.67000000e-01
-1.40200000e+00
When I run the *rism1d*, I got this error:
At line 236 of file
/home/conda/feedstock_root/build_artifacts/ambertools_1623420697094/work/AmberTools/src/rism/rism1d.F90
(unit = 10, file = 'test.inp')
Fortran runtime error: End of file
I think there is a problem with my *.mdl* file. If possible, can you please
help me? Thank you in advance.
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Received on Thu Dec 02 2021 - 02:30:02 PST
