Hi all,
I ran a calculation using GROMACS 4.0.3 and this command line:
mpirun -np 8 mdrun_mpi -v -s $mol.tpr -pi $inp.ppa -pd $inp.pdo -po pullout.ppa
-pn index5000.ndx -g $mol.log > & $mol.out
I think everything is OK (it's working on GROMACS 3.3), but the pdo file has
NOT been generated. How can I generate it from tpr, trr ou xct output files?
Is there another option to get the pdo file?
Thanks a lot,
Gustavo
------
Dr. Gustavo Velardez
Kemisk Institut
Danmarks Tekniske Universitet (DTU)
Danmark
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