Path finding on high-dimensional free energy landscapes
| Authors | |
|---|---|
| Publication date | 2012 |
| Journal | Physical Review Letters |
| Volume | Issue number | 109 | 2 |
| Pages (from-to) | 020601 |
| Number of pages | 4 |
| Organisations |
|
| Abstract | We present a method for determining the average transition path and the free energy along this path in the space of selected collective variables. The formalism is based upon a history-dependent bias along a flexible path variable within the metadynamics framework but with a trivial scaling of the cost with the number of collective variables. Controlling the sampling of the orthogonal modes recovers the average path and the minimum free energy path as the limiting cases. The method is applied to resolve the path and the free energy of a conformational transition in alanine dipeptide. |
| Document type | Article |
| Language | English |
| Published at | https://doi.org/10.1103/PhysRevLett.109.020601 |
| Downloads |
Figure_suppinfo2
(Final published version)
Figure_Suppinfo4
(Final published version)
Figure_Suppinfo3
(Final published version)
Suppinfo
(Final published version)
Figure_Suppinfo5
(Final published version)
|
| Permalink to this page | |