forked from lijiext/lammps
57 lines
2.5 KiB
Plaintext
57 lines
2.5 KiB
Plaintext
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Energy expression created for 3D-periodic boundary conditions.
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Cell information:
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Density (g/cc): 0.4573
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Volume (A**3): 7447.2363
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A: 19.9969 Alpha: 90.0000
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B: 19.1282 Beta : 90.0000
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C: 19.4697 Gamma: 90.0000
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Summary of the energy expression:
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Movable atoms : 384 Fixed atoms : 0
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Polar atoms : 0
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Bonds : 320 Angles : 448
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Torsions : 192 Inversions : 0
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Urey-Bradley : 0 Bend-bend : 0
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Stretch-stretch : 0 Sep-stretch-stretch : 0
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Stretch-bend-stretch : 0 Torsion-stretch : 0
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Torsion-bend-bend : 0 Stretch-torsion-stretch: 0
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Bend-torsion-bend : 0
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Hydrogen-bond acceptors: 64 Hydrogen-bond donors : 64
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Nonbond exclusions : 768 Polar-polar exclusions : 0
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Total charge : -0.001 Movable atoms only : -0.001
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Total mass : 2050.688 Movable atoms only : 2050.688
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Automatically calculating Ewald parameters for Coulomb sum.
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Summary of Non-bond set up :-
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Non-bond list cutoff radius : 13.530 (A)
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Number of non-bond terms in list : 101788
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This has been updated 1 times since the energy expression was created.
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Using Ewald sums for Coulomb terms with:
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Eta=3.932, Rcut=11.530, Kcut=0.298, Acc.=0.001
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VDW terms truncated at : 8.500 (A)
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Diagonal VdW parameters combined using the arithmetic combination rule.
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Summary of H-bond set up using a h-bond list.
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There are 604 interactions within hbond cutoffs of
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Donor-acceptor distances less than 6.500 (A) and
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Donor-h-acceptor angles greater than 90.000 (degrees)
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************************************************************************
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Energy Decomposition
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Valence Terms Nonbond Terms
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Bonds : 0.535675 Van der Waals : -56.0592
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Angles : 1.28188 Electrostatic : 234.036
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Torsions : 1.23250 Hydrogen Bonds: -68.7337
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Inversions : 0.000000E+00 Restraints : 0.000000E+00
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Urey-Bradley : 0.000000E+00 3-Body : 0.000000E+00
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Cross-Terms : 0.000000E+00
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Total Energy : 112.293
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************************************************************************
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