On Wed, Mar 07, 2018, 初骁 wrote:
> I used sander to heat a system after a 500-step energy minimization ,
> and met a problem . Here is my input line:
>
> getting box info from netcdf restart file
>
> It looks like sander can not getting box from my restart file
> (relax.rst).
I don't agree: that message (not an error) is just the last thing
printed.
Try a short simulation with ntpr=1. If you get energies, make sure
those at step "0" match the ones from your earlier minimization.
...good luck....dac
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Received on Wed Mar 07 2018 - 06:00:03 PST
