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

2009-07-01 Thread Justin A. Lemkul
Gustavo Velardez wrote: 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 h

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

2009-07-01 Thread Erik Marklund
Justin A. Lemkul skrev: Gustavo Velardez wrote: 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

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

2009-07-01 Thread Gustavo Velardez
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.