Hello all,

I have a doubt concerning energy minimization (Geometry optimization) process used in forcite module of MS. What I know is that the purpose of energy minimization process to obtain the stable configuration of the atomic system which represents the local and global minima of potential energy surface. The energy minimized structure is said to be having the lowest potential energy and 0K temperature state of the system.

Now my question is, what is the significance of energy minimizations run, after running dynamics (NVT or NPT) for obtaining a specific temperatures ( above 0K i.e. 300K or 500K) state of the atomic system. (As I've found in many research papers).

will it not again reduce the temperature of the system at 0K, (whether we had obtained the higher temperatures (300K), deliberately)? or it only reduces the potential energy or stress trapped in the system after running long dynamics run.

I would greatly appreciate any help.

Kishore