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 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php