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tttl060金虫 (著名写手)
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[交流]
【求助】分析弹性性能出错
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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  ISCOVER Molecular Simulation ProgramVersion: 2005.2 Build: Dec 19 2005 Date: Mon Sep 08 22:07:40 2008 Host Name: hqs-4916e1b4a5f Host Type: Windows Threads: 2 --------------------------------------------------------------- Checked out license feature: MS_discover --------------------------------------------------------------- randomSeed is set to 882860 Line 7:BTCL> autoEcho off --------------------------------------------------------------- Checked out license feature: MS_compass --------------------------------------------------------------- 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! [ Last edited by lei0736 on 2008-9-12 at 08:59 ] |
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