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swyswy

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虫号: 521900
注册: 2008-03-09
专业: 能源化工

[交流] 【求助】关于MS 模拟含S化合物时出错

请教当MS模拟时,输出文件出现以下错误怎么办?其中所用力场为cvff
Error: tensor element equals to 0 for a divide operation
while executing
"vector temp divide $temp $nb_Bij"
invoked from within
"if {$combination == "sixth_power"} {

vector ones fill 1.0 $nType
vector ones vectorTranspose $ones

vector nb_r vectorTranspose $nb_r
..."
(procedure "baseTailCorrection" line 55)
invoked from within
"baseTailCorrection $vdWTail(cutoff)"
invoked from within
"if {![info exists vdWTail(energy)]} {
set vdWTail(cutoff) $r_cutoff
baseTailCorrection $vdWTail(cutoff)
} else {
if {$r_cutoff != $vdWTa ..."
(procedure "fullTailCorrection" line 22)
invoked from within
"fullTailCorrection $cutoff_onoffsw $printOnly"
invoked from within
"if {!$printOnly} {
fullTailCorrection $cutoff_onoffsw $printOnly
puts "NOTE: Pressure and energy tail corrections will be added to all subsequ ..."
(procedure "vdWTailCorrection" line 65)
invoked from within
"vdWTailCorrection 9.50"

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