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Bonds Break While Minimization!!
#17967 05/14/08 05:44 PM
Joined: Jan 2005
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mzzt Offline OP
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Dear all,

I am setting up a lipid-peptide simulation and while minimization it is reporting SHAKE error as follows:

** ERROR IN SHAKEA ** DEVIATION IN SHAKE TOO LARGE
NITER= 3 LL= 183 I= 782 J= 783
TOLER= 1.2343210000 DIFF= -211.4614181382 RRPR= -8.2096889862
X(I) 9.8128560895 -1.1058826373 -0.9471258844
XREF(I) 8.1593295624 -4.6913517723 5.0317493364
X(J) 11.8683465906 5.8515808150 -13.5987819123
XREF(J) 7.3042196773 -5.3893487398 5.1578775164

when I view this particular atom at number 782 (which is a lipid molecule in the top layer near the peptide) some of the bonds appear to have broken as a result of which I am getting this error!

Kindly suggest me what should I do, I have tried various ways of setting up the system but all of them result in many such errors!!

eagerly waiting for the charmerz reply,
MzZt.

Re: Bonds Break While Minimization!!
mzzt #17968 05/14/08 05:48 PM
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rmv Online Content
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You may have made a mistake; that's all I can conclude from what's been posted.

Re: Bonds Break While Minimization!!
rmv #17969 05/15/08 06:42 AM
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mzzt Offline OP
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Dear Prof. Venable,

Thank you so much for your reply. I am checking the way I have set up the system.

warm regards,
MzZt.


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