Hi Jason,
I'm attaching the input file as per your request. I think you will recognise it (
http://jswails.wikidot.com/ph-replica-exchange).
Best regards
George
On May 11, 2012, at 2:29 PM, Jason Swails wrote:
> The problem is in your input file, so it would help if you attached that instead.
>
> --
> Jason M. Swails
> Quantum Theory Project,
> University of Florida
> Ph.D. Candidate
> 352-392-4032
>
> On May 11, 2012, at 5:30 AM, George Tzotzos <gtzotzos.me.com> wrote:
>
>> I'm trying to minimise the structure of a protein-ligand complex for constant pH simulations.
>>
>> Running: mpirun -np 12 sander.MPI -O -i min.in -o min.out -p complex.prmtop -c complex.inpcrd -r min.rst -ref complex.inpcrd
>>
>> gives the following error message:
>>
>> "At line 1019 of file _mdread.f (unit = 5, file = 'min.in')
>> Fortran runtime error: End of file
>> APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1)"
>>
>> I'm attaching the md.out file hoping that someone could help me to sort out this problem.
>>
>> Best regards
>>
>> George
>>
>> <min.out>
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>
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Received on Fri May 11 2012 - 06:00:03 PDT
