Re: [gmx-users] total energy of a protein

On 6/5/18 5:12 PM, Saumyak Mukherjee wrote: Dear All, Is there any way of obtaining the total energy of a protein from GROMACS (including bond stretch, angle bend, dihedral, Coulomb, LJ, Coulomb-14 and LJ-14) other than using gmx mdrun rerun? ‌ No, because there's no built-in way to

[gmx-users] total energy of a protein

Dear All, Is there any way of obtaining the total energy of a protein from GROMACS (including bond stretch, angle bend, dihedral, Coulomb, LJ, Coulomb-14 and LJ-14) other than using gmx mdrun rerun? ‌ ​Regards, Saumyak​ -- Gromacs Users mailing list * Please search the archive at