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专业: 聚合物共混与复合材料

[交流] MS 8.0 Forcit 优化系统能量前后与MS 7.0差别较大

优化的所有参数均相同。MS 8.0 Forcit 优化系统能量前后与MS 7.0差别较大，其中主要是Non-bond energy和Electrostatic ，两个版本几乎是一个正能量，一个为负能量，具体如下所示，不知道有没有朋友遇见了这个问题？

MS 7.0
Total enthalpy                : -8157.718176 kcal/mol
External pressure term       : 0.000000 kcal/mol
Total energy                   :    -8157.718176 kcal/mol
Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :       2042.433
Bond                      :       656.735
Angle                      :       3326.656
Torsion                   :    -1940.959
Inversion                :          0.000
  Valence energy (cross terms)  :    -1560.682
Stretch-Stretch          :          5.626
Stretch-Bend-Stretch       :       -32.702
Stretch-Torsion-Stretch    :          7.325
Separated-Stretch-Stretch :          0.000
Torsion-Stretch          :          4.193
Bend-Bend                :       11.992
Torsion-Bend-Bend          :       -635.871
Bend-Torsion-Bend          :       -921.246
  Non-bond energy             :    -8639.470
van der Waals             :       -44.118
Electrostatic             :    -8595.351

rms force  : 2.520E+000 kcal/mol/A
max force  : 4.376E+001 kcal/mol/A

Cell parameters: a:  41.005000 A b:  62.280000 A c: 111.173026 A
            alpha:  90.000 deg  beta:  90.000 deg gamma:  90.000 deg
WARNING No progress. Optimization with current method stopped.

---- Final structure ----

Total enthalpy                : -9950.677163 kcal/mol
  External pressure term       : 0.000000 kcal/mol

Total energy                   :    -9950.677163 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :       2536.489
Bond                      :       724.426
Angle                      :       3546.988
Torsion                   :    -1734.925
Inversion                :          0.000
  Valence energy (cross terms)  :    -1645.958
Stretch-Stretch          :          6.631
Stretch-Bend-Stretch       :       -55.642
Stretch-Torsion-Stretch    :       15.834
Separated-Stretch-Stretch :          0.000
Torsion-Stretch          :       14.895
Bend-Bend                :       11.613
Torsion-Bend-Bend          :       -755.595
Bend-Torsion-Bend          :       -883.694
  Non-bond energy             :    -10841.208
van der Waals             :       39.082
Electrostatic             :    -10880.290

MS 8.0
Total enthalpy                : 8143.100907 kcal/mol
  External pressure term       : 0.000000 kcal/mol

Total energy                   :       8143.100907 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :       2042.433
Bond                      :       656.735
Angle                      :       3326.656
Torsion                   :    -1940.959
Inversion                :          0.000
  Valence energy (cross terms)  :    -1560.682
Stretch-Stretch          :          5.626
Stretch-Bend-Stretch       :       -32.702
Stretch-Torsion-Stretch    :          7.325
Separated-Stretch-Stretch :          0.000
Torsion-Stretch          :          4.193
Bend-Bend                :       11.992
Torsion-Bend-Bend          :       -635.871
Bend-Torsion-Bend          :       -921.246
  Non-bond energy             :       7661.350
van der Waals             :       -34.398
Long range correction    :       -4.079
Electrostatic             :       7699.827

rms force  : 9.436E+000 kcal/mol/A
max force  : 4.409E+001 kcal/mol/A

Cell parameters: a:  41.005000 A b:  62.280000 A c: 111.173026 A
            alpha:  90.000 deg  beta:  90.000 deg gamma:  90.000 deg

---- Final structure ----

Total enthalpy                : 3194.346154 kcal/mol
  External pressure term       : 0.000000 kcal/mol

Total energy                   :       3194.346154 kcal/mol

Contributions to total energy (kcal/mol):
  Valence energy (diag. terms)  :       -608.757
Bond                      :       180.593
Angle                      :       1360.170
Torsion                   :    -2149.520
Inversion                :          0.000
  Valence energy (cross terms)  :    -1163.638
Stretch-Stretch          :          3.162
Stretch-Bend-Stretch       :       -35.876
Stretch-Torsion-Stretch    :          8.588
Separated-Stretch-Stretch :          0.000
Torsion-Stretch          :          5.648
Bend-Bend                :          5.636
Torsion-Bend-Bend          :       -288.621
Bend-Torsion-Bend          :       -862.176
  Non-bond energy             :       4966.742
van der Waals             :       -693.729
Long range correction    :       -4.079
Electrostatic             :       5664.550

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