LSDMap

Locally-Scaled Diffusion Maps from molecular dynamics trajectories

Status: Pre-Alpha

Brought to you by: cclementi, ibethune, wenweizheng

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Last Update: 2016-11-29

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Linux

LSDMap is a set of Fortran90 codes parallelised with MPI for the calculation of Locally Scaled Diffusion Maps. The eigenvectors of the diffusion matrix can be used to form a small set of reaction coordinates describing the behaviour of a high-dimensional data set such as an equilibrium MD trajectory.

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LSDMap: Free energy landscape of Beta3s

LSDMap: Free energy landscape of Alanine-12

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Additional Project Details

Operating Systems

Languages

English

Intended Audience

Science/Research

User Interface

Command-line

Programming Language

Registered

2012-05-23

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