Dear Siesta Users, I would be grateful if somebody could point out to me when to use the molecular dynamics as implemented in siesta.
As a first assumption from the papers which have reported results using ab-initio MD with siesta, i get the impression that this would be useful for for systems where the CG convergence of forces is not readily achievable (eg, systems like ionic liquids). Or is this done to getting information of the system which generally cannot be got form relaxation runs. I would be nice if someone could comment on this issue. -- M.Sairam Swaroop Theoretical Sciences Unit JNCASR,Jakkur Bangalore-64 INDIA
