gmx grompp -f sp.mdp -c NACL_1.gro -p NACL_1.top -o parmed.tpr
gmx mdrun -deffnm parmed -rerun NACL_1.gro
echo 1 2 3 | gmx energy -f parmed.edr -o parmed.xvg
Energy Average Err.Est. RMSD Tot-Drift
LJ (SR) -0.00255319 -- 0 0 (kJ/mol)
Coulomb (SR) -163.689 -- 0 0 (kJ/mol)
Potential -163.691 -- 0 0 (kJ/mol)
python spe.py
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
[('NonbondedForce', -163.68870544433594), ('CustomNonbondedForce', -0.00255318870767951), ('CMMotionRemover', 0.0)]