[Pw_forum] dynamic coordinate study with CP

[farid taherkhani]

 *Hi

Axel Kohlmeyer * on seven November wrote


>how would the MD done with CP be different from other MD simulations?

>when you talk about "pure" MD and what method would you use to
>compute the forces (classical, semi-empirical, ab initio)?

>are you aware of acceleration methods that preserve
>dynamics published by art voter like parallel-replica MD.

axel.




In practice via pure MD  we can not obtain real structure due to time
scale problem but  Quantum simulation method give us a real structure
then we can follow our dynamics on the basis of Quantum proposed
structure. Can we use Quantum Espresso for obtaining one optimum
structure then we turn on Molecular dynamics iteratively? We want to
follow CP method for obtaining the exact dynamics our physical system
in low temperature.Quantum Sutton-Chen potential for metallic
interaction, covalent-bonding Tersoff potential between carbon-carbon
in geraphen and Lenard-Jones potential for Carbon – metal. We know the
method of parallel-replica MD which presented by professor Voter.
However, we have limitation for replication technique in practice due
to limitation of computer cpu node and its strategy in practice.

All the best,


Farid





-- 
Dr. Farid Taherkhani

Assistant Professor

Department of Chemistry

Razi University

Kermanshah, Iran

Tel: +98-831-4274569

Email: f.taherkhani at razi.ac.ir
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