Rare events by constrained molecular dynamics
Journal of Molecular Liquids, ISSN: 0167-7322, Vol: 89, Issue: 1, Page: 1-18
2000
- 29Citations
- 21Captures
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Article Description
We present a computationally efficient molecular dynamics method, based on holonomic constraints, devised to estimate the rate constants of rare activated events of short duration. We assume that the process is described by a reaction coordinate ξ( r ), a well-defined function in configuration space, and we constrain the system at the “bottleneck” region by prescribing the value of ξ( r ). MD trajectories sample phase space according to a biased configurational distribution and averages can be taken form such a new Blue Moon ensemble, with suitable reweighting, to study rare events.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0167732200900011; http://dx.doi.org/10.1016/s0167-7322(00)90001-1; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=0034479196&origin=inward; http://linkinghub.elsevier.com/retrieve/pii/S0167732200900011; http://api.elsevier.com/content/article/PII:S0167732200900011?httpAccept=text/xml; http://api.elsevier.com/content/article/PII:S0167732200900011?httpAccept=text/plain; https://linkinghub.elsevier.com/retrieve/pii/S0167732200900011; https://api.elsevier.com/content/article/PII:S0167732200900011?httpAccept=text/xml; https://api.elsevier.com/content/article/PII:S0167732200900011?httpAccept=text/plain; http://dx.doi.org/10.1016/s0167-7322%2800%2990001-1; https://dx.doi.org/10.1016/s0167-7322%2800%2990001-1
Elsevier BV
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