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mengyan142

木虫 (小有名气)

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注册: 2010-09-05
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专业: 粉末冶金与粉体工程

[求助] ONIOM 显性溶剂优化出错

我用高斯ONIOM方法优化蛋白质，初始结构是跑完动力学的结构，该结构有乙腈溶剂，乙腈的参数是用amber里的resp拟合得来的，ONIOM优化时我把乙腈的参数写在了输入文件里，但是提交作业后，很快就跳出来，如下：
Cartesian Forces:  Max          NaN RMS          NaN

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal  Forces:  Max          NaN RMS          NaN
Search for a local minimum.
Step number 2 out of a maximum of  225
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2
DE=    NaN DEPred=-1.68D-01 R=    NaN
Trust test=    NaN RLast= 2.00D-02 DXMaxT set to 5.00D-02
Iteration  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
H-V products w/o non-bonded:    1
Davidson Disk Diagonalization is being used:
MVecIn=    15 MSekIn= 16 NVConv= 1 MConv= 1 WhenSc=  5 IFact= 4 FinIt=F
NRoot= 15 Conv= 1.00D-05 MaxIt=  1000000000 Dim=    11148 Max sub= 400
*** WARNING: Number of orthogonal guesses is    9
Iteration    1 internal iteration    1 dimension is    9

而且输出文件里有很多的星号。
我用同样的方法优化正己烷溶剂的就没有问题？
求指点