[gmx-users] Optimizing performance mac osx

Hi, I am relatively new to the gromacs environment and would like to optimize performance for my mac pro (osx 10.6.8) with 8 cores (16 in hyper-theading). I´ve read that one can use the g_tune_pme, i guess with np = 16. Don´t know if using mpirun or gromacs compiled mpi would be faster. I guess si

[gmx-users] g_rotacf error

Hello gromacs users, I´m currently tring to calculate S2 order parameters for comparison with nmr data and other simulations. When i try the command for the NH vector: g_rotacf -s ../protein.tpr -d -P 2 -n nh.ndx -f ../protein_fit.xtc -w -noaver It gives me the only half of the residues (NH vecto