[gmx-users] My problem about the job under bond constrain?

Hanming hanming at iccas.ac.cn
Mon Aug 30 09:24:46 CEST 2004

Dear all, 

I have a molecule which has more than 20,000 atoms. I tried to do the
simulation under bond constrain in order to use the long step. Firstly I
minimised the initial model by em and md under low temperature. Then I did
the md without constrain, it can run smoothly. But when I add the
bond-constrain the LINCS-WARNING always comes out and the job crashed. How
can I do then? 

Thx a lot, 


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