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应助: 1 (幼儿园)
金币: 588.1
散金: 440
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帖子: 364
在线: 111.3小时
虫号: 1115065
注册: 2010-10-06
性别: MM
专业: 化学计量学与化学信息学

[求助] discover做分析时出错啊，求大侠帮忙

---------------------------------------------------------------
Checked out license feature: MS_discover_MP [for msi] (1 copy)
---------------------------------------------------------------

randomSeed is set to 112988

Line 7:BTCL> autoEcho off

---------------------------------------------------------------
Checked out license feature: MS_compass_MP [for msi] (1 copy)
---------------------------------------------------------------

INPUT FILES
___________

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

Forcefield D:\PROGRA~1\Accelrys\MATERI~1.0\etc\Gateway\..\..\share\Discover\res/compass.frc
Molecular data Layer.mdf
Coordinate Layer.car

Periodic Boundary Conditions
____________________________

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

a 15.01930 alpha  90.00000
b  9.28650 beta 90.00000
c 17.89240 gamma  90.00000

MOLECULAR TOPOLOGY
__________________

Number of molecules:       13
Number of residues:       14
Number of atoms:    178 (asymmetric unit: 178)
Number of atom types:       15
Number of bonds:       83
Number of consolidated angles:    122
Number of consolidated torsions: 164
Number of bond_bond_1_3s:    164
Number of angle-angles:    189
Number of out-of-planes:       4

FORCEFIELD OPTIONS
__________________

Filename    : compass.frc
Definition name    : cff91
Version    : 2.8
Last modification date    : 3/6/2007
# of automatic parameters : 1

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
NOTE: Pressure and energy tail corrections will be added to all subsequent energy evaluations

Error: Miscellaneous: Error encountered in routine polymer_analysis:
     can be used to calculate a time-correlated property
  or a property involving temperature>
invoked from within
"analysis \
      method = Mean_Square_Displacement \
      subset = "Subset2"  \
      frame_definition = Layer.fdf \
      table = 1 \
..."

Total time used by DISCOVER: 0.50 secs

Completion date: Tue Sep 27 16:43:08 2011
Exiting Discover: An ERROR has occurred!

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