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ashioulou铜虫 (初入文坛)
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[求助]
PCFF力場參數
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??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?xGet 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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