Hello all,

I have a doubt concerning energy minimization (Geometry optimization) process used in forcite module of Material studio. What I know is, that the purpose of energy minimization algorithm is 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 state of the system.

Now my question is

>>> what is the effect of this minimization process on the temperature of the system.  To be more specific, suppose one had obatained a specific temperature (300K or 500K) state of an atomic system, after running some dynamics simulation ( ex. NVT) for some suitable number of steps ( suppose 50 Ps). Now,  i want to ask that is there any need of running energy minization simulation after the dynamics simulation. (As I've found in many research papers. The authers generally used energy minizations process to run in between the repetitive NVT dynamics to obtain the equilibrated comfiguration of the atomic system).

>>> Will it again reduce the temperature of the system to zero K (while we have intentionally maintained the higher temperature using dynamics task)?  or it will only reduce the potential energy or stress trapped in the system after running long dynamics run.

I would greatly appreciate any help.

Kishore