I'm trying to calculate the SCF energy for several rotamer of a molecule usingthe file below, which should change the geometry of the molecule and assing the the Torsion 1 2 3 4 the values of -80 and -120 (the input geometry input has 180 for the same torsion).
However NWChem is not able to assing that value to the torsion (it can read the line form the input file, but does not change the value of the dihedra - see the outfile extract below). As a consequence the geometry does not change and NWChme ends calculating the same conformation all the times.
I've noticed that drawing the molecule from scratch using an external software and saving back may solve the problem (the file is exactly the same, only the coordinate of the atoms change).
Is there anything I do wrong or is this a bug?
Thanks
INPUT FILE **************************
start HOOH
geometry units angstroms
c -0.60013 -1.31412 0.38199
c -0.02227 0.00772 -0.09034
c 1.49631 0.02427 -0.00648
o 1.96640 1.28497 -0.46307
h 1.83258 -0.12019 1.02533
h 2.93634 1.26886 -0.39694
h 1.93128 -0.75861 -0.63600
h -0.43296 0.82933 0.50881
h -0.32944 -1.51069 1.42440
h -0.23324 -2.14349 -0.23112
h -1.69230 -1.29757 0.31237
h -0.33564 0.20313 -1.12294
end
basis
h library sto-3g
o library sto-3g
c library sto-3g
end
scf; print none; end
driver; print low; end
geometry autoz adjust
zcoord; Torsion 1 2 3 4 -80.0 pipo constant; end
end
task scf optimize
geometry adjust noprint
zcoord; Torsion 1 2 3 4 -120.0 pipo constant; end
end
task scf optimize
EXTRACT OF THE OUTPUT FILE *************************
31*Torsion pipo 1 2 3 4 180.00000
32 Torsion 1 2 3 5 -60.64736
33 Torsion 1 2 3 7 60.64736
34 Torsion 2 3 4 6 180.00000
35 Torsion 3 2 1 9 60.25980
36 Torsion 3 2 1 10 -60.25980
37 Torsion 3 2 1 11 180.00000
38 Torsion 4 3 2 8 -57.90674
39 Torsion 4 3 2 12 57.90674
40 Torsion 5 3 2 8 61.44590
41 Torsion 5 3 2 12 177.25938
42 Torsion 5 3 4 6 59.17982
43 Torsion 6 4 3 7 -59.17982
44 Torsion 7 3 2 8 -177.25938
45 Torsion 7 3 2 12 -61.44590
46 Torsion 8 2 1 9 -61.68871
47 Torsion 8 2 1 10 177.79169
48 Torsion 8 2 1 11 58.05149
49 Torsion 9 1 2 12 -177.79169
50 Torsion 10 1 2 12 61.68871
51 Torsion 11 1 2 12 -58.05149
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