[gmx-users] Re: system blowing up

Dr. Vitaly V. G. Chaban vvchaban at gmail.com
Sat Jul 28 16:51:14 CEST 2012

> Thanks for your reply.
> I'm following the protocol of Diagnosing an unstable system. Corresponding the first step I changed th nstxout to 1 for 3 times.
> The first and second time I got error the same as before ( some interactions seem to be assigned multiple times ) and it the warning as below was appeared:
> Warning: 1-4 interaction between 5 and 18 at distance 2.017 which is larger than the 1-4 table size 2.000 nm
> For the third time, I did'nt get any error and the output files were generated without any warning or error.
> Is it acceptable to go on with these outputs? Why such a thing happened? Is the system minimized sufficiently after 2 times?

decrease your time-step

Dr. Vitaly V. Chaban, 430 Hutchison Hall
Dept. Chemistry, University of Rochester
120 Trustee Road, Rochester, NY 14627-0216

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