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木虫 (正式写手)

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专业: 力学中的基本问题和方法

[求助] Discover 模块中的 cvff力场可以使用吗？

我的MS6.0 版本中 Discover 模块中的 cvff力场无法使用，刚开始运算就出错停止了。这是为什么呢？求高手指导！！

在日志文件中，有：Error: tensor element equals to 0 for a divide operation

在.out 输出文件中有：
---------------------------------------------------------------
Checked out license feature: MS_discover_site <v2011.090> [for Unavailable] (4 copies)
---------------------------------------------------------------

randomSeed is set to 923229

Line 7:BTCL> autoEcho off

INPUT FILES
___________

File Type Name
--------- ----

Forcefield D:\PROGRA~2\Accelrys\MATERI~1.0X6\share\Discover\res/cvff.frc
Molecular data cvff.mdf
Coordinate cvff.car

Periodic Boundary Conditions
____________________________

Length (A) Angle (degrees)
---------- ---------------

a 182.19040 alpha  90.00000
b 12.90450 beta 90.00000
c  5.22180 gamma  90.00000

MOLECULAR TOPOLOGY
__________________

Number of molecules:       1
Number of residues:       1
Number of atoms:    228 (asymmetric unit: 168)
Number of atom types:       6
Number of bonds:    180
Number of angles:    288
Number of torsions:    432
Number of out-of-planes:       96

FORCEFIELD OPTIONS
__________________

Filename    : cvff.frc
Definition name    : cvff_nocross_nomorse
Version    : 2.4
Last modification date    : 3/1/2
# of automatic parameters : 8

NONBOND ENERGY CUTOFFS
______________________

Cutoff (A) Spline Width (A) Buffer Width (A)

vdW    9.50       1.00       0.50
Coulomb    --       --       --

NONBOND ENERGY EWALD PARAMETERS
_______________________________

Accuracy (kcal/mol) Update Width (A)

vdW    --                --
Coulomb    0.01000000       1.00

Summation method for vdW : Atom based
Summation method for Coulomb : Ewald
Dielectric : 1.00
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"

Total time used by DISCOVER: 0.44 secs

Completion date: Tue Mar 04 16:53:49 2014
Exiting Discover: An ERROR has occurred!

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