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39 lines
1005 B
Plaintext
39 lines
1005 B
Plaintext
PSF CMAP CHEQ
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2 !NTITLE
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**
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* Minimal file defining a single improper torsion
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4 !NATOM
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1 AAL 3 ALA C 32 0.340000 12.0110 0 0.00000 -0.301140E-02
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2 AAL 3 ALA CA 22 0.700000E-01 12.0110 0 0.00000 -0.301140E-02
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3 AAL 3 ALA OT2 72 -0.670000 15.9990 0 0.00000 -0.301140E-02
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4 AAL 3 ALA OT1 72 -0.670000 15.9990 0 0.00000 -0.301140E-02
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0 !NBOND: bonds
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0 !NTHETA: angles
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0 !NPHI: dihedrals
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1 !NIMPHI: impropers
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1 2 3 4
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0 !NDON: donors
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0 !NACC: acceptors
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0 !NNB
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0 0 0 0
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1 0 !NGRP NST2
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0 0 0
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1 !MOLNT
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1 1 1 1
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0 0 !NUMLP NUMLPH
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0 !NCRTERM: cross-terms
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