From NWChem
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Just Got Here
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Posts 2
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| 6:06:05 AM PST - Fri, Feb 21st 2014 |
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Hello! I try to prepare fragment file for qm/mm calculation with this manual. But when i run prepare, nwchem show me:At line 189 of file pre_pdbseq.F
Fortran runtime error: Bad value during floating point read .
File with prepare:
start qmmm1_prep
prepare
source qmmm1.pdb
new_top new_seq
new_rst
modify segment 1 quantum
update lists
ignore
write qmmm1_ref.pdb
write qmmm1_ref.rst
end
task prepare
qmmm1.pdb:
ATOM 1 C1 NN3 1 3.225 1.586 -2.952 1.00 0.00 C
ATOM 2 C2 NN3 1 4.216 1.195 -2.169 1.00 0.00 C
ATOM 3 C3 NN3 1 1.946 1.212 -2.308 1.00 0.00 C
ATOM 4 C4 NN3 1 3.634 0.549 -0.971 1.00 0.00 C
ATOM 5 N1 NN3 1 2.272 0.596 -1.127 1.00 0.00 N
ATOM 6 H1 NN3 1 3.262 2.089 -3.897 1.00 0.00 H
ATOM 7 H2 NN3 1 5.272 1.294 -2.306 1.00 0.00 H
ATOM 8 H3 NN3 1 1.609 0.228 -0.474 1.00 0.00 H
ATOM 9 N2 NN3 1 0.817 1.456 -2.827 1.00 0.00 N
ATOM 10 C5 NN3 1 3.762 -0.512 1.071 1.00 0.00 C
ATOM 11 C6 NN3 1 3.361 -1.605 3.143 1.00 0.00 C
ATOM 12 N3 NN3 1 2.529 -0.694 1.323 1.00 0.00 N
ATOM 13 N4 NN3 1 2.290 -1.328 2.508 1.00 0.00 N
ATOM 14 S1 NN3 1 4.819 -1.110 2.332 1.00 0.00 S
ATOM 15 N5 NN3 1 4.338 0.075 -0.032 1.00 0.00 N
ATOM 16 N6 NN3 1 3.377 -2.180 4.385 1.00 0.00 N
ATOM 17 H4 NN3 1 2.482 -2.525 4.657 1.00 0.00 H
ATOM 18 H5 NN3 1 4.119 -2.819 4.566 1.00 0.00 H
ATOM 19 C7 NN3 1 -0.355 1.094 -2.204 1.00 0.00 C
ATOM 20 C8 NN3 1 -2.623 0.724 -1.596 1.00 0.00 C
ATOM 21 N7 NN3 1 -0.493 0.487 -1.087 1.00 0.00 N
ATOM 22 N8 NN3 1 -1.789 0.270 -0.742 1.00 0.00 N
ATOM 23 S2 NN3 1 -1.867 1.476 -2.970 1.00 0.00 S
ATOM 24 C9 NN3 1 -4.247 0.033 0.872 1.00 0.00 C
ATOM 25 C10 NN3 1 -5.348 -0.208 1.566 1.00 0.00 C
ATOM 26 C11 NN3 1 -4.643 0.355 -0.526 1.00 0.00 C
ATOM 27 C12 NN3 1 -6.534 -0.063 0.688 1.00 0.00 C
ATOM 28 N9 NN3 1 -6.010 0.285 -0.550 1.00 0.00 N
ATOM 29 H6 NN3 1 -3.229 0.004 1.193 1.00 0.00 H
ATOM 30 H7 NN3 1 -5.438 -0.471 2.600 1.00 0.00 H
ATOM 31 H8 NN3 1 -6.531 0.441 -1.381 1.00 0.00 H
ATOM 32 N10 NN3 1 -3.996 0.661 -1.572 1.00 0.00 N
ATOM 33 N11 NN3 1 -7.721 -0.230 1.045 1.00 0.00 N
ATOM 34 H9 NN3 1 -8.378 -0.082 0.300 1.00 0.00 H
END
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