Ab initio molecular dynamics - Prace Training Portal
Ab initio molecular dynamics - Prace Training Portal
Ab initio molecular dynamics - Prace Training Portal
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Meta<strong>dynamics</strong>The 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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