Hi Yihua Zhou,
Step Time Lambda
> 0 0.00000 0.00000
>
> Energies (kJ/mol)
> Bond G96Angle Proper Dih. LJ (SR) Coulomb (SR)
> 4.19801e+05 1.40206e+03 3.49599e+03 8.36580e+20 8.17307e+04
> Potential Kinetic En. Total Energy Temperature Pressure (bar)
> 8.36580e+20 inf inf inf inf
>
>
This is the relevant information from your log file. As you can see there
are several terms at infinite. That indicates there's a problem. The
short-range Lennard-Jones is quite high. Probably you have overlaps in your
system. Did you check the system before running, also making sure that the
PBC are set correctly and not cause overlaps?
Cheers,
Tsjerk
--
Tsjerk A. Wassenaar, Ph.D.
post-doctoral researcher
Biocomputing Group
Department of Biological Sciences
2500 University Drive NW
Calgary, AB T2N 1N4
Canada
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