> Thank you for the helpful suggestions. I am doing tests by reducing the force constant values.
>
> I also encountered another error for some of the MD frames:
>
> Error: '*' encountered (atom 6 X). This indicates coordinate overflow.
> Error: '*' encountered (atom 6 Y). This indicates coordinate overflow.
> Error: '*' encountered (atom 6 Z). This indicates coordinate overflow.
> Error: '*' encountered (atom 7 X). This indicates coordinate overflow.
> .........
(1) try on CPU first
(2) coordinate overflow means you are blowing the ascii format, should use
netcdf for restart files
ioutfm = 1,
(3) 100.0 restraint_wt may be too high; try something like 1 or 5
(4) If it is blowing up quickly, dump mdout and trajectory every step and
"watch" what is happening to atom's 6 and 7.
> igb = 1, cut = 999.0,
> iwrap = 1
You cannot wrap a GB simulation so iwrap = 0,
--tec3
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Received on Thu Nov 03 2022 - 15:30:03 PDT
