On Mon, Jun 27, 2016, Xiangyu Jia wrote:
>
> Recently, Thermodynamic Integration method was used to calculate
> the free energy difference between two states in my research.
> Particularly, the Hamiltonians of both states were described by
> QM/MM. However, the calculation stopped with the following error
> message:
>
> "SANDER BOMB in subroutine check_installation
> (qm2_extern_util_module). Internal error closing and deleting files with
> path location of executable. Quitting now."
>
> So, does Sander.MPI support TI calculation for both states described
> by QM/MM Hamiltonian ? Otherwise, how can I fix this problem ?
Just to help the debugging:
1. Can you confirm that a standard (non-TI) calculation, with everything else
the same, runs OK?
2. Please try a short TI run using one of the built-in QM Hamiltonians, such
as PM6. Does this trigger any errors?
...dac
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Received on Mon Jun 27 2016 - 05:30:02 PDT
