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ashioulou

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注冊(cè): 2013-07-08
性別: GG
專業(yè): 聚合物共混與復(fù)合材料

[求助] PCFF力場(chǎng)參數(shù)

??λ????,С?????????LAMMPS????????????S????M
???Y??????}?s,????????MS 6.0???н????????.car???.mdf????n??
???MS??pcff.frc????^msi2lmp.exe????????D?n

????????LAMMPS?????ε??????????,?l?F?c???????MS?e??forcite??M??????????????????
LAMMPS??????????E??s??1.6GPa ??MS????????E???3.4GPa,??????????
???????????????????O??????????M??NPT???,?^??????????(???????????????????????)
=====================================================
energy(Kcal/mol)    LMMMPS    MS 6.0
potential energy       3272.2       13497
kinetic energy          5027.9       5075.1
van der Waals          -3191          -1246
coulomb                -1666          -341.9
Pair energy             -7774          -1588
bond energy          2636             2495
angle energy          15551          15688
dehidral energy       -7132          -1436
improper energy    -8.63          116.2
Density (g/cc)          1.103          1.102
=====================================================
?????к?????,??????_??z???D????lammps05?n??,?????????????
?????????D??????r??y???a???????,???????????????@Щ?????????????
??????Л]???????^???????},????o???Щ???h?????

?x?x
Get parameters for this molecular system
  Unable to find bondbond data for cp c2 cp
  Unable to find bondangle data for cp c2 cp
  Unable to find bondbond data for cp oc c2
  Unable to find bondangle data for cp oc c2
Unable to find endbonddihedral data for cp cp oc c2
  Unable to find midbonddihedral data for cp cp oc c2
  Unable to find angledihedral data for cp cp oc c2
  Unable to find angleangledihedral data for cp cp oc c2
  Unable to find bond13 data for cp cp oc c2
Unable to find endbonddihedral data for cp cp c2 cp
  Unable to find midbonddihedral data for cp cp c2 cp
  Unable to find angledihedral data for cp cp c2 cp
  Unable to find angleangledihedral data for cp cp c2 cp
  Unable to find bond13 data for cp cp c2 cp
  Unable to find torsion data for c3h c2 oc cp
  Unable to find endbonddihedral data for c3h c2 oc cp
  Unable to find midbonddihedral data for c3h c2 oc cp
  Unable to find angledihedral data for c3h c2 oc cp
  Unable to find angleangledihedral data for c3h c2 oc cp
  Unable to find bond13 data for c3h c2 oc cp
Unable to find endbonddihedral data for hc c2 oc cp
  Unable to find midbonddihedral data for hc c2 oc cp
  Unable to find angledihedral data for hc c2 oc cp
  Unable to find angleangledihedral data for hc c2 oc cp
  Unable to find bond13 data for hc c2 oc cp
  Unable to find torsion data for c1 c2 oc cp
  Unable to find endbonddihedral data for c1 c2 oc cp
  Unable to find midbonddihedral data for c1 c2 oc cp
  Unable to find angledihedral data for c1 c2 oc cp
  Unable to find angleangledihedral data for c1 c2 oc cp
  Unable to find bond13 data for c1 c2 oc cp
  Unable to find torsion data for na c2 c1 oh
  Unable to find endbonddihedral data for na c2 c1 oh
  Unable to find midbonddihedral data for na c2 c1 oh
  Unable to find angledihedral data for na c2 c1 oh
  Unable to find angleangledihedral data for na c2 c1 oh
Unable to find angleangle data for  cp cp cp oc
Unable to find angleangle data for  cp cp cp hc
Unable to find angleangle data for  cp cp cp c2
Unable to find angleangle data for  c2 na c2 hn
Unable to find angleangle data for  c2 na c2 c2
Unable to find angleangle data for  cp c2 cp hc

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