分析弹性性能出错
做Elacstic模拟时出现这样的警告:Error: Miscellaneous: Error encountered in routine analysis_main:
之后我把限制条件去了,运算成功了...可是在输出文件中出现:DISCOVER Molecular Simulation Program
Version: 2005.2
Build: Dec 19 2005
Date: Mon Sep 08 22:07:40 2008
Host Name: hqs-4916e1b4a5f
Host Type: Windows
Threads: 2
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Checked out license feature: MS_discover <v2005.11> [for 9999:9999:99:LND] (2 copies)
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randomSeed is set to 882860
Line 7:BTCL> autoEcho off
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Checked out license feature: MS_compass <v2005.11> [for 9999:9999:99:LND] (1 copy)
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INPUT FILES
___________
File Type Name
--------- ----
Forcefield C:\PROGRA~1\Accelrys\MSMODE~1.0\Discover\..\Data\Discover\res/compass.frc
Molecular data Al2O3__0_0_1_.mdf
Coordinate Al2O3__0_0_1_.car
Periodic Boundary Conditions
____________________________
Length (A) Angle (degrees)
---------- ---------------
a 14.27700 alpha 90.00000
b 14.27700 beta 90.00000
c 18.66070 gamma 60.00000
MOLECULAR TOPOLOGY
__________________
Number of molecules: 1
Number of residues: 1
Number of atoms: 189 (asymmetric unit: 189)
Number of atom types: 3
FORCEFIELD OPTIONS
__________________
Filename : compass.frc
Definition name : cff91
Version : 2.6
Last modification date : 10/1/2001
# of automatic parameters : 0
Warning: Energy: The simulation box is not neutral.
Warning: Energy: The simulation box is not neutral.
Applying homogenous background charge density correction for Ewald
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
Warning: Energy: The simulation box is not neutral.
Warning: Energy: The simulation box is not neutral.
Applying homogenous background charge density correction for Ewald
Warning: Energy: The simulation box is not neutral.
Warning: Energy: The simulation box is not neutral.
Applying homogenous background charge density correction for Ewald
Total time used by DISCOVER: 6.59 secs
Completion date: Mon Sep 08 22:07:47 2008
Exiting Discover: status OK.
并没有我想要的量...模拟时间很短5PS...
哪位达人说一下分析弹性性能的具体操作,在 此谢过!
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