fesminima: FES minima locator
In sucurz/testing: Metadynminer reads, analyses and visualizes metadynamics HILLS files from Plumed.
Description
Usage
Arguments
Details
Author(s)
Examples
Description
Function to find minima on free energy surfaces calculated by metadynamics.
The free energy surface is divided by 8x8 grid and minimum is located for each section.
The output is a minima object.
Usage
1
fesminima(inputfes)
Arguments
inputfes
The object inputfes is a free energy surface calculated by function mtdfes, mtdfes2
or read by read.fes.
Details
The input object must be valid type inputfes.
Author(s)
Vojtech Spiwok
Examples
1
2
3
4
data(acealanme1.3)
myfes<-mtdfes(acealanme1.3)
myminima<-fesminima(myfes)
summary(myminima)
sucurz/testing documentation built on May 29, 2019, 9:51 a.m.
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Description Usage Arguments Details Author(s) Examples
Description
Function to find minima on free energy surfaces calculated by metadynamics.
The free energy surface is divided by 8x8 grid and minimum is located for each section.
The output is a minima object.
Usage
1 | fesminima(inputfes)
|
Arguments
inputfes |
The object |
Details
The input object must be valid type inputfes.
Author(s)
Vojtech Spiwok
Examples
1 2 3 4 | data(acealanme1.3)
myfes<-mtdfes(acealanme1.3)
myminima<-fesminima(myfes)
summary(myminima)
|
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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