Ab initio molecular dynamics - Prace Training Portal

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MetadynamicsLaio, Parrinello, PNAS 99, 12562, 2002Biased dynamicsChoose few collective variables thatwill describe the problem of interestRun dynamicsAdd small repulsive gaussians to thesystem in places where you have beenAt the end the you will get the freeenergy profile (from the gaussians)A good review: Laio and Gervasio,Rep. Prog. Phys. 71 126601 (2008)
MetadynamicsThe critical point, the choice of thecollective variableThe Z shape potential:1 CV going from A to B causeeasily too high barrier since CV donot go backwards2 CV better can map this problemDeep problem: real system is veryhigh dimensional, most of them arenot relevant, BUT how many are.And how many CV’s are need.The MetaDynamics (in CP2K)works with 2 CV’s
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Ab initio molecular dynamics - Prace Training Portal

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