In any MD simulation done using LAMMPS, what does negative total energy at every step mean?
Further, what does 0 E_mol and negative E_pair depict? Can you please suggest a text or brief explanation regarding the output of a molecular dynamics simulation.
Negative potential energy refers to attractive interaction.
E_mol is molecular energy involving bond, angle, dihedral and improper contribution.
E_pair is pairwise interaction energy and it includes vdw, coulombic contribution and long range k-space energy.
Rituparna Hazra , does attractive interaction mean that the system is stable? or should the total energy be zero for a stable system?
yes, attractive interaction means that the system is stable, it may be a local minima or a global minima depending on the system's PE surface.
zero energy means no force has been applied or there has been no displacement which can not be the case for a MD simulation.
Rituparna Hazra , for a system negative means equilibrium/favourable.
Due to Emmy's Noether theorem No, there is a conservation laws and it cannot be zero.
Dear Subham Prasad ,
Negative total energy in every step means energy reaches its minimum value(local minima or global minimum) and system is stable.
P.S: Negative potential energy is a relative concept and depends on the frame of reference .
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