metadynminer3d
Tools to Read, Analyze and Visualize Metadynamics 3D HILLS Files from 'Plumed'
Metadynamics is a state of the art biomolecular simulation technique. 'Plumed' Tribello, G.A. et al. (2014) doi:10.1016/j.cpc.2013.09.018 program makes it possible to perform metadynamics using various simulation codes. The results of metadynamics done in 'Plumed' can be analyzed by 'metadynminer'. The package 'metadynminer' reads 1D and 2D metadynamics hills files from 'Plumed' package. As an addendum, 'metadynaminer3d' is used to visualize 3D hills. It uses a fast algorithm by Hosek, P. and Spiwok, V. (2016) doi:10.1016/j.cpc.2015.08.037 to calculate a free energy surface from hills. Minima can be located and plotted on the free energy surface. Free energy surfaces and minima can be plotted to produce publication quality images.
- Version0.0.2
- R version≥ 3.3.0
- LicenseGPL-3
- Needs compilation?Yes
- Last release04/14/2022
Documentation
Team
Vojtech Spiwok
Insights
Last 30 days
Last 365 days
The following line graph shows the downloads per day. You can hover over the graph to see the exact number of downloads per day.
Data provided by CRAN
Binaries
Dependencies
- Depends2 packages
- Imports2 packages
- Suggests1 package
- Linking To1 package