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
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- application/octet-stream attachment: min.out
Received on Fri May 11 2012 - 03:00:03 PDT
