[gmx-users] umbrella sampling: pdo file not generated

Gustavo Velardez gust_77ar at yahoo.com
Wed Jul 1 18:00:40 CEST 2009

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,


Dr. Gustavo Velardez
Kemisk Institut       
Danmarks Tekniske Universitet (DTU)                 


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