Hi all,
Could anyone guide me on energy minimization (geometry optimization) task. I wonder if the sign of total energy or non-bonded energy values is meaningful, or the absolute value of the energy should be considered. For example, for two frames of a systems, the potential energies reached -5000 kcal/mol and -200000 kcal/mol after minimization. Which one has the minimum energy?
Thank you.
Could anyone guide me on energy minimization (geometry optimization) task. I wonder if the sign of total energy or non-bonded energy values is meaningful, or the absolute value of the energy should be considered. For example, for two frames of a systems, the potential energies reached -5000 kcal/mol and -200000 kcal/mol after minimization. Which one has the minimum energy?
Thank you.
