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
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