GROMACS version: 2018.3
GROMACS modification: No
My system is 100 paracetamol+5000 TIP3P water. I’ve used mdrun -rerun option in gromacs to obtain LJ(SR)+Coul(SR) energies between water and paracetamol. But the energy I’ve found for water-water interaction is very high.
Coul-SR:SOL-SOL -222366 73 755.021 110.491 (kJ/mol)
LJ-SR:SOL-SOL 22847.2 7 443.954 29.8805 (kJ/mol)
I have no idea what is going wrong here. Could anyone please help regarding this issue?
Many thanks in advance.