On Wed, Nov 20, 2019, Fabian Glaser wrote:
>
> >cpptraj -p xxx.prmtop
>
>trajin xxx.nc 92 92
>trajout md1.554.rst7 restart
>go
>
>This md1.554.rst7 was the one I used to start teh simulation, and I
>noticed also that wehn I run this again with a different frame from the
>same file md1.554.rst7, it seems to work fine…. So I am really puzzled.
It sounds like frame 92 in the trajectory file might be corrupt. Look at
the "check" option in cpptraj, and the skipbadframes modifier. Dan may
have better ideas on how to check the integrity of a netcdf trajectory
file.
But, the bottom line is that you may need to start from a different
starting point.
....dac
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Received on Wed Nov 20 2019 - 06:30:03 PST
