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chw217

木虫 (正式写手)

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[求助] MS discover dymanic 出错

discover dymanic 出错
用discover 在compass立场下对矿物晶体进行优化，然后贴入有机药剂分子进行dymanic，出现以下错误

2.png

出错信息如下
DISCOVER Molecular Simulation Program

Version: 2011.1
Build:    Dec  8 2011
Date:    Sat Dec 28 20:37:44 2013
User Name: PC-20120623DQMW$
Host Name: PC-20120623DQMW
Host Type: Windows
Threads: 1

---------------------------------------------------------------
Checked out license feature: MS_discover_MP <v2011.090> [for msi] (1 copy)
---------------------------------------------------------------

randomSeed is set to 234288

Line 7:BTCL> autoEcho off

---------------------------------------------------------------
Checked out license feature: MS_compass_MP <v2011.090> [for msi] (1 copy)
---------------------------------------------------------------

INPUT FILES
___________

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

Forcefield D:\MS\MATERI~1.0\share\Discover\res/compass.frc
Molecular data rutile__1_1_0_.mdf
Coordinate rutile__1_1_0_.car

Periodic Boundary Conditions
____________________________

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

a  8.87700 alpha  90.00000
b 19.49070 beta 90.00000
c 26.49690 gamma  90.00000

Error: Energy expression: cannot find parameters for bond: C7(c4)-As1(ag_m)
Error: Energy expression: cannot find parameters for bond: As1(ag_m)-O1(o)
Error: Energy expression: cannot find parameters for bond: As1(ag_m)-O2(o2)
Error: Energy expression: cannot find parameters for bond: As1(ag_m)-O3(o2)
while executing
"energy"
invoked from within
"if {![$ee exists Atom.Gradient]} {
energy

[ Last edited by chw217 on 2013-12-28 at 20:42 ]

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