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| 【懸賞金幣】回答本帖問題，作者ducisi1179將贈(zèng)送您 20 個(gè)金幣 | ||
ducisi1179新蟲 (小有名氣)
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[求助]
Unable to find * data for ** 的問題
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cqh@ubuntu:~/KGMpcff$ ./msi2lmp.exe KGM -class II -frc ./pcff.frc -ignore Running msi2lmp v3.9.9 / 05 Nov 2018 Forcefield: Class II Forcefield file name: ./pcff.frc Output is recentered around geometrical center Output contains style flag hints System translated by: 0 0 0 Reading car file: KGM.car Reading mdf file: KGM.mdf Building internal coordinate lists Reading forcefield file Get force field parameters for this system Unable to find bond data for o o Unable to find angle data for o o coh Unable to find bondbond data for o o coh Unable to find bondangle data for o o coh Unable to find angle data for o coh oc Unable to find bondbond data for o coh oc Unable to find bondangle data for o coh oc Unable to find angle data for oc coh oc Unable to find bondbond data for oc coh oc Unable to find bondangle data for oc coh oc Unable to find angle data for o o c1 Unable to find bondbond data for o o c1 Unable to find bondangle data for o o c1 Unable to find angle data for oc coh oh Unable to find bondbond data for oc coh oh Unable to find bondangle data for oc coh oh Unable to find torsion data for o o coh oc Unable to find endbonddihedral data for o o coh oc Unable to find midbonddihedral data for o o coh oc Unable to find angledihedral data for o o coh oc Unable to find angleangledihedral data for o o coh oc Unable to find torsion data for o o coh c1 Unable to find endbonddihedral data for o o coh c1 Unable to find midbonddihedral data for o o coh c1 Unable to find angledihedral data for o o coh c1 Unable to find angleangledihedral data for o o coh c1 Unable to find torsion data for o o coh hc Unable to find endbonddihedral data for o o coh hc Unable to find midbonddihedral data for o o coh hc Unable to find angledihedral data for o o coh hc Unable to find angleangledihedral data for o o coh hc Unable to find torsion data for coh o o c1 Unable to find endbonddihedral data for coh o o c1 Unable to find midbonddihedral data for coh o o c1 Unable to find angledihedral data for coh o o c1 Unable to find angleangledihedral data for coh o o c1 Unable to find torsion data for o coh oc c1 Unable to find endbonddihedral data for o coh oc c1 Unable to find midbonddihedral data for o coh oc c1 Unable to find angledihedral data for o coh oc c1 Unable to find angleangledihedral data for o coh oc c1 Unable to find torsion data for oc coh oc c1 Unable to find endbonddihedral data for oc coh oc c1 Unable to find midbonddihedral data for oc coh oc c1 Unable to find angledihedral data for oc coh oc c1 Unable to find angleangledihedral data for oc coh oc c1 Unable to find torsion data for oc c1 c2 o_2 Unable to find endbonddihedral data for oc c1 c2 o_2 Unable to find midbonddihedral data for oc c1 c2 o_2 Unable to find angledihedral data for oc c1 c2 o_2 Unable to find angleangledihedral data for oc c1 c2 o_2 Unable to find endbonddihedral data for c1 c1 c2 o_2 Unable to find midbonddihedral data for c1 c1 c2 o_2 Unable to find angledihedral data for c1 c1 c2 o_2 Unable to find angleangledihedral data for c1 c1 c2 o_2 Unable to find endbonddihedral data for hc c1 c2 o_2 Unable to find midbonddihedral data for hc c1 c2 o_2 Unable to find angledihedral data for hc c1 c2 o_2 Unable to find angleangledihedral data for hc c1 c2 o_2 Unable to find torsion data for o o c1 c1 Unable to find endbonddihedral data for o o c1 c1 Unable to find midbonddihedral data for o o c1 c1 Unable to find angledihedral data for o o c1 c1 Unable to find angleangledihedral data for o o c1 c1 Unable to find torsion data for o o c1 hc Unable to find endbonddihedral data for o o c1 hc Unable to find midbonddihedral data for o o c1 hc Unable to find angledihedral data for o o c1 hc Unable to find angleangledihedral data for o o c1 hc Unable to find endbonddihedral data for c1 c2 o_2 c_1 Unable to find angledihedral data for c1 c2 o_2 c_1 Unable to find angleangledihedral data for c1 c2 o_2 c_1 Unable to find endbonddihedral data for hc c2 o_2 c_1 Unable to find midbonddihedral data for hc c2 o_2 c_1 Unable to find angledihedral data for hc c2 o_2 c_1 Unable to find angleangledihedral data for hc c2 o_2 c_1 Unable to find endbonddihedral data for c2 o_2 c_1 o_1 Unable to find angledihedral data for c2 o_2 c_1 o_1 Unable to find angleangledihedral data for c2 o_2 c_1 o_1 Unable to find endbonddihedral data for c2 o_2 c_1 c3 Unable to find angledihedral data for c2 o_2 c_1 c3 Unable to find angleangledihedral data for c2 o_2 c_1 c3 Unable to find endbonddihedral data for o_2 c_1 c3 hc Unable to find angledihedral data for o_2 c_1 c3 hc Unable to find angleangledihedral data for o_2 c_1 c3 hc Unable to find torsion data for oc coh oh ho Unable to find endbonddihedral data for oc coh oh ho Unable to find midbonddihedral data for oc coh oh ho Unable to find angledihedral data for oc coh oh ho Unable to find angleangledihedral data for oc coh oh ho Unable to find torsion data for oh coh oc c1 Unable to find endbonddihedral data for oh coh oc c1 Unable to find midbonddihedral data for oh coh oc c1 Unable to find angledihedral data for oh coh oc c1 Unable to find angleangledihedral data for oh coh oc c1 Unable to find angleangle data for o_2 c_1 o_1 c3 Unable to find angleangle data for o coh oc c1 Unable to find angleangle data for o coh oc hc Unable to find angleangle data for oc coh oc c1 Unable to find angleangle data for oc coh oc hc Unable to find angleangle data for c1 c2 hc o_2 Unable to find angleangle data for hc c2 hc o_2 Unable to find angleangle data for oc coh c1 oh Unable to find angleangle data for oc coh hc oh Check parameters for internal consistency Writing LAMMPS data file KGM.data for Class II force field Normal program terminatio --------------------------------------------------------------------------- 在我使用msi2lmp.exe把MS建模導(dǎo)入LAMMPS生成.data文件時(shí)，遇到了如上的報(bào)錯(cuò)，意思是缺少相關(guān)鍵的信息，bond、angle，dihedral，torsion單獨(dú)的含義我都知道，相關(guān)信息在文獻(xiàn)中查閱即可。 但是這些組合的報(bào)錯(cuò)我就不知道是什么意思了： bondbond、angleangle、bondangle、endbonddihedral、midbonddihedral、angledihedral、angleangledihedral。 求助這些都是什么含義，我好對(duì)照去文獻(xiàn)查閱，謝謝了! |
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