[gmx-users] Re: system blowing up

[Mark Abraham]

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.

Mark