[gmx-users] Re: Extracting potential energy of protein units

ed On 2010-10-14 21.51, Jyoti Mahalik wrote: Using g_energy I can extract the energy of the whole system. But I want to extract the energy (potential energy) of the protein units in my system. Is it possible to do it in GROMACS or any other application? How would you define that? I would like to kn

[gmx-users] Extracting potential energy of protein units

Using g_energy I can extract the energy of the whole system. But I want to extract the energy (potential energy) of the protein units in my system. Is it possible to do it in GROMACS or any other application? -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/l

[gmx-users] Gromacs 4.0.7 failing in parallel mode

Hi, I am simulating two protein units in water and it works fine in the single processor but when I use the parallel version of the GROMACS, it fails. My script: grompp_mpi_d -f md.mdp -c hba_b4md.gro -r hba_b4md.gro -p hba.top -o hba_md.tpr mpirun -np $NPROCS mdrun_mpi_d -np $NPROCS -ddo