How to use ANNEALING

[MD Simulation]

Hello,

I would like to run simulated annealing to attempt an optimization but I'm not certain if this is the correct way to setup the run.  My temperature starts high but quickly dissipates, even if I set the ANNEALING scaling factor to 1.0:

&MD

ENSEMBLE NVE

TIMESTEP [fs] 1.0

STEPS 1000

TEMPERATURE [K] 773.15

ANNEALING 0.990

&END MD

Any help would be appreciated.

Thanks,

Stacey  

[Thomas Kühne]

Dear Stacey, 

your MD section is correct, and yes if the scaling factor is 1 then indeed 

a NVE simulation is conducted. The dissipation you observe is most likely 

due to the fact that kinetic energy is converted into potential energy, which 

is expected when you start from a non-equilibrated and/or energetically low 

initial configuration. Let me also comment that the scaling is conducted on 

the atomic velocities and not on the temperature and that 0.99 is generally 

a rather low leading to a rapid quench, not annealing. 

Best, 

Thomas

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==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

tdku...@mail.upb.de

+49/(0)5251/60-5726