[gmx-users] Re: system blowing up

Mark Abraham Mark.Abraham at anu.edu.au
Sat Jul 28 16:53:45 CEST 2012

On 29/07/2012 12:51 AM, Dr. Vitaly V. G. Chaban wrote:
>> 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

That's not likely to help if there's an initial bond of length 0.35nm.


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